<?xml version="1.0" encoding="UTF-8"?><urlset xmlns="http://www.sitemaps.org/schemas/sitemap/0.9" xmlns:video="http://www.google.com/schemas/sitemap-video/1.1"><url><loc>https://video.chemcomp.com/watch/1bTgTN9fTd1DZ97FEuhnM4</loc><video:video><video:title>Pharmacophore Search</video:title><video:description><![CDATA[This video shows how to perform a Pharmacophore Search to find novel compounds based on their pharmacophoric features.  

[link]video.chemcomp[d]com/watch/1bTgTN9fTd1DZ97FEuhnM4?second=42&autoplay=1[label]0:42 Protein-Ligand interaction analysis[link end]
[link]video.chemcomp[d]com/watch/1bTgTN9fTd1DZ97FEuhnM4?second=84&autoplay=1[label]1:24 Binding pocket analysis using Surfaces and Maps[link end]
[link]video.chemcomp[d]com/watch/1bTgTN9fTd1DZ97FEuhnM4?second=142&autoplay=1[label]2:22 Encoding key interactions using the Pharmacophore Editor[link end]
[link]video.chemcomp[d]com/watch/1bTgTN9fTd1DZ97FEuhnM4?second=312&autoplay=1[label]5:12 Specifying an excluded volume using the Pharmacophore Editor[link end]
[link]video.chemcomp[d]com/watch/1bTgTN9fTd1DZ97FEuhnM4?second=366&autoplay=1[label]6:06 Performing a Pharmacophore Search[link end]
[link]video.chemcomp[d]com/watch/1bTgTN9fTd1DZ97FEuhnM4?second=454&autoplay=1[label]7:34 Inspecting hits using the Database Browser[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39491800/FG_QQ0wxX_cEh8_pbruIkg.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/1bTgTN9fTd1DZ97FEuhnM4.html?video_id=39491800&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/Z35_Xtqxq9exVjOM1Rw1nQ/hd.mp4?BNjNWQjrqXd5EziUy8jLl0770Pez5DyItzuWCRt0X9mhGZhYQQZMSXbmaFF4gO63Zw32RQXUdnO7fVLjMJOpBc44oCOf-FaxnwjYHWoJ</video:content_loc><video:duration>530</video:duration><video:tag>virtual screening</video:tag><video:tag>ph4</video:tag><video:tag>Pharmacophore Editor</video:tag><video:tag>Pharmacophore</video:tag><video:tag>Pharmacophore Query Editor</video:tag><video:tag>searching</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/2VtMGBYvvMkumZqo8A3yJN</loc><video:video><video:title>Finding Druggable Binding Pockets Using SiteFinder</video:title><video:description><![CDATA[This video shows how to find druggable binding pockets using the SiteFinder application.

[link]video.chemcomp[d]com/watch/2VtMGBYvvMkumZqo8A3yJN?second=80&autoplay=1[label]1:20 Loading a structure directly from the PDB[link end]
[link]video.chemcomp[d]com/watch/2VtMGBYvvMkumZqo8A3yJN?second=100&autoplay=1[label]1:40 Removing duplicate chains with the Sequence Editor[link end]
[link]video.chemcomp[d]com/watch/2VtMGBYvvMkumZqo8A3yJN?second=150&autoplay=1[label]2:30 Structure preparation with QuickPrep[link end]
[link]video.chemcomp[d]com/watch/2VtMGBYvvMkumZqo8A3yJN?second=202&autoplay=1[label]3:22 Annotating the structure by family type[link end]
[link]video.chemcomp[d]com/watch/2VtMGBYvvMkumZqo8A3yJN?second=264&autoplay=1[label]4:24 Launching SiteFinder[link end]
[link]video.chemcomp[d]com/watch/2VtMGBYvvMkumZqo8A3yJN?second=268&autoplay=1[label]4:28 Creating Sets[link end]
[link]video.chemcomp[d]com/watch/2VtMGBYvvMkumZqo8A3yJN?second=387&autoplay=1[label]6:27 Inspecting potential druggable sites[link end]
[link]video.chemcomp[d]com/watch/2VtMGBYvvMkumZqo8A3yJN?second=470&autoplay=1[label]7:50 Using Alpha Sphere to represent druggable sites[link end]
[link]video.chemcomp[d]com/watch/2VtMGBYvvMkumZqo8A3yJN?second=490&autoplay=1[label]8:10 Using Dummy Atoms to represent druggable sites[link end]
[link]video.chemcomp[d]com/watch/2VtMGBYvvMkumZqo8A3yJN?second=513&autoplay=1[label]8:33 Identifying residues in druggable sites[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39491761/omn691iERks72LDUvR8keQ.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/2VtMGBYvvMkumZqo8A3yJN.html?video_id=39491761&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/2ICJbAgwDDclaUTU9NHLTw/hd.mp4?L3e8vftASRywF0ypEjK53_vqGxYxofyN9fToMd7HWBwt5GW1xQgXjp3H9rwzGAIf04Hh-WXwHyxiKm3MWVA8qgVfMF4i-jtXlvkAM7Mi</video:content_loc><video:duration>553</video:duration><video:tag>Dock</video:tag><video:tag>Druggable</video:tag><video:tag>Binding Sites</video:tag><video:tag>Binding Pockets</video:tag><video:tag>Active Sites</video:tag><video:tag>Allosteric Sites</video:tag><video:tag>SiteFinder</video:tag><video:tag>Docking</video:tag><video:tag>Site Finder</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/38NMzSKfDHQkph9LWPkuzJ</loc><video:video><video:title>Computational Approaches for Optimizing the Developability of Biotherapeutics</video:title><video:description><![CDATA[mAb candidates identified from high-throughput screening or binding affinity optimization often present liabilities for developability, such as aggregation-prone regions or poor solution behavior. In this work, we optimized an integrin α11 binding mAb for developability using homology modeling and rational design where reducing hydrophobic surface patches improved HIC behavior. A retrospective data analysis demonstrates that 3D descriptors, conformational sampling, stochastic titration, and multi-parameter models can screen candidates and enrich libraries with favorable developability properties for a range of biotherapeutics.

Airdate: July 25, 2019]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40111695/q0qIlEVvc_2cYSQKXlz_jA.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/38NMzSKfDHQkph9LWPkuzJ.html?video_id=40111695&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/M5I6fz_E4lVJdNsu36bQ5A/hd.mp4?cIHYaKc1KIm2eoOHZrLBusySI5DS1dCImVf6anV89y8DVKuiRvTFTBBgnx6KbYA6S9h0ApQJf59p5x7-opWjlyuQ4lkaG4o3XJeuCAAE</video:content_loc><video:duration>2928</video:duration><video:tag>Protein solubility</video:tag><video:tag>Aggregation</video:tag><video:tag>Antibody</video:tag><video:tag>Developability</video:tag><video:tag>Proteins</video:tag><video:tag>Therapeutic</video:tag><video:tag>Computational methods</video:tag><video:tag>Structure-based rational design</video:tag><video:tag>Viscosity Thermostability</video:tag><video:tag>Homology modeling</video:tag><video:tag>Hydrophobic patches</video:tag><video:tag>Protein engineering</video:tag><video:tag>Protein-protein interactions</video:tag><video:tag>Charge</video:tag><video:tag>Hydrophobicity</video:tag><video:tag>Residues</video:tag><video:tag>Sequence alignment</video:tag><video:tag>HIC column Chromatography</video:tag><video:tag>Mutations</video:tag><video:tag>Ensemble structures</video:tag><video:tag>CDRs</video:tag><video:tag>Modeling</video:tag><video:tag>Conformations</video:tag><video:tag>Complementarity Determining Regions</video:tag><video:tag>Regression modeling</video:tag><video:tag>pH</video:tag><video:tag>Protonation</video:tag><video:tag>webinar</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/3WhEnZtfZiLvijBgG8yzgD</loc><video:video><video:title>Sampling and Building Loops with the Loop Modeler</video:title><video:description><![CDATA[This video shows how to sample and build loop conformations.  The Loop and Linker Modeler can be used to sample loops for homology models, build missing loops from X-ray structures, or generate linker units for fusion proteins.

[link]video.chemcomp[d]com/watch/3WhEnZtfZiLvijBgG8yzgD?second=47&autoplay=1[label]0:47 Identifying the missing loop [link end]
[link]video.chemcomp[d]com/watch/3WhEnZtfZiLvijBgG8yzgD?second=94&autoplay=1[label]1:34 Running the Loop Modeler [link end]
[link]video.chemcomp[d]com/watch/3WhEnZtfZiLvijBgG8yzgD?second=173&autoplay=1[label]2:53 Browsing the backbone conformation of loop candidates [link end]
[link]video.chemcomp[d]com/watch/3WhEnZtfZiLvijBgG8yzgD?second=194&autoplay=1[label]3:14 Building sidechains and repacking the environment [link end]
[link]video.chemcomp[d]com/watch/3WhEnZtfZiLvijBgG8yzgD?second=236&autoplay=1[label]3:56 Browsing the final loop structures [link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/46512900/fKM3NO4MWkiE9eyI14sD8g.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/3WhEnZtfZiLvijBgG8yzgD.html?video_id=46512900&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/ZyzbD33oGEEOX8u4wIcCCA/hd.mp4?KGe9CRci8h2qfS1FcIffwPz3W_UkszXc3ECYppML9eiTJSK8bBVJFCDswL72eYS7CY9qQ2PdzXslVsJQYntdiEc20x3hS7B4H6v8lJAZ</video:content_loc><video:duration>287</video:duration><video:tag>conformations</video:tag><video:tag>homology</video:tag><video:tag>protein-protein docking</video:tag><video:tag>loop</video:tag><video:tag>linker</video:tag><video:tag>loop modeler</video:tag><video:tag>linker modeler</video:tag><video:tag>sample loop</video:tag><video:tag>homology models</video:tag><video:tag>x-ray</video:tag><video:tag>structures</video:tag><video:tag>homology modeling</video:tag><video:tag>loop conformations</video:tag><video:tag>antibody-antigen</video:tag><video:tag>homology template</video:tag><video:tag>antibody structure</video:tag><video:tag>building loops</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/4FVDZYATX5BJT7Cv52wHhN</loc><video:video><video:title>🆕 Rigid body Conformational Search</video:title><video:description><![CDATA[This video shows how to perform a conformational search with parts of the system held rigid to maintain local structural integrity.

[link]video.chemcomp[d]com/watch/4FVDZYATX5BJT7Cv52wHhN?second=52&autoplay=1[label]0:52 Preparing the system [link end]
[link]video.chemcomp[d]com/watch/4FVDZYATX5BJT7Cv52wHhN?second=111&autoplay=1[label]1:51 Creating sets using MOE’s Selection Language [link end]
[link]video.chemcomp[d]com/watch/4FVDZYATX5BJT7Cv52wHhN?second=198&autoplay=1[label]3:18 Generating conformations [link end]
[link]video.chemcomp[d]com/watch/4FVDZYATX5BJT7Cv52wHhN?second=305&autoplay=1[label]5:05 Conformational Search Methods [link end]
[link]video.chemcomp[d]com/watch/4FVDZYATX5BJT7Cv52wHhN?second=410&autoplay=1[label]6:50 Conformational Search stopping criteria [link end]
[link]video.chemcomp[d]com/watch/4FVDZYATX5BJT7Cv52wHhN?second=445&autoplay=1[label]7:25 Inspecting conformations from the Database Viewer [link end]
[link]video.chemcomp[d]com/watch/4FVDZYATX5BJT7Cv52wHhN?second=515&autoplay=1[label]8:35 Analyzing conformations using Conformation Geometries [link end]
]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/47284841/cvJe5lMT_EPhbBZBNzDh7g.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/4FVDZYATX5BJT7Cv52wHhN.html?video_id=47302535&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/OwNGwjr0PjDObhF-aoncgA/hd.mp4?Ophf6Jrr909i__bMSFTepRxTAhlwjoweUQspNBkOuCa_SCEvg2VmsKLEt1v_RicB4ZoxEORRWP07R1mfKCVTBQe4KdNx_Zf9wgdP_T7e</video:content_loc><video:duration>607</video:duration><video:tag>secondary structure</video:tag><video:tag>conformational search</video:tag><video:tag>molecular dynamics</video:tag><video:tag>protein modeling</video:tag><video:tag>energy minimization</video:tag><video:tag>rigid body</video:tag><video:tag>protein structure</video:tag><video:tag>helices</video:tag><video:tag>molecular conformations</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/4QuH8fJKD7AbrQGfmDXTfG</loc><video:video><video:title>MOEsaic: Mining Activity Data to Guide a Medicinal Chemistry Campaign</video:title><video:description><![CDATA[Matched Molecular Pair analysis on an activity data set enables finding activity cliffs and bioisosteres, providing insight on parts of a molecule that must remain fixed or which can be varied to advance a campaign. If activity against multiple related targets is present, selectivity information can also be gleaned. Analyzing and profiling the functional groups present in a data set can point up useful routes to improving properties such as those relevant for DMPK. This webinar demonstrates MOEsaic, which enables these analyses in a browser interface which is easy to use and interpret, and which takes analysis one step further by suggesting potential new compounds, not present in the original data sets, which are most likely to display desirable activity and property profiles. 

Airdate: November 12, 2020]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40112652/ir9_-XXkE3ak3joNkXOq_A.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/4QuH8fJKD7AbrQGfmDXTfG.html?video_id=40112652&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/gbOUTlypjV1hKgWaZdNtPg/hd.mp4?PFQ1GXKGy-QdNIT5ZyXbfiJFnfoF1ZPTVlyLh8mpRN_fGPy2EXJtHyLmddXKpTUpjhfd4Vb8n8vPZiVBSWurgwCvQ14Ef1y_jFs40v1M</video:content_loc><video:duration>2719</video:duration><video:tag>congeneric series</video:tag><video:tag>virtual compounds</video:tag><video:tag>SAR</video:tag><video:tag>MOEsaic</video:tag><video:tag>structure-activity relationships</video:tag><video:tag>variants</video:tag><video:tag>MMP analysis</video:tag><video:tag>matched molecular pairs</video:tag><video:tag>Interesting MMPs</video:tag><video:tag>MMP fragmentation</video:tag><video:tag>MMP profile</video:tag><video:tag>invariants</video:tag><video:tag>Free-Wilson analysis</video:tag><video:tag>compound suggestions</video:tag><video:tag>Free Wilson analysis</video:tag><video:tag>activity cliffs</video:tag><video:tag>R-group analysis</video:tag><video:tag>R-group profiling</video:tag><video:tag>SSS</video:tag><video:tag>interesting suggestions</video:tag><video:tag>Molecular Similarity</video:tag><video:tag>MOEsaic Sketcher</video:tag><video:tag>Substructure Searching</video:tag><video:tag>data plot</video:tag><video:tag>property profile</video:tag><video:tag>filtering</video:tag><video:tag>define alignment</video:tag><video:tag>filters</video:tag><video:tag>webinar</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/57o8dZ2WCHkrsRrXqt1YKX</loc><video:video><video:title>Analyzing and Optimizing Antibody Models using a Knowledge-Based Approach</video:title><video:description><![CDATA[Approaches for analyzing and optimizing antibody models using a knowledge-based approach. The use of a specialized antibody structural database in conjunction with the MOE Project Search application for generating advanced queries that address N-glycosylation liabilities, hydrophobic patch driven aggregation, structural epitope identification, and CDR H3 modeling will be described. In addition, a method for the high -throughput modeling of antibody models will discussed.

Airdate: November 29, 2018]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40112085/9IPmXG4CHHXVw2YqEHch1A.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/57o8dZ2WCHkrsRrXqt1YKX.html?video_id=40112085&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/TYrpdoCI8fCV-eoVKCzaMA/hd.mp4?5WuxzsVp6XXXPg4POzujvg_xz7SClhY9IvmRspYTDutFRfRWzoPvziqQSez78qcZeSwGmE1G9hMOQg-HVelAny9NQ-GF75D0T0usLEmq</video:content_loc><video:duration>3143</video:duration><video:tag>Protein Patches</video:tag><video:tag>Protein Patch Analyzer</video:tag><video:tag>aggregation</video:tag><video:tag>Antibody Modeler</video:tag><video:tag>antibody modeling</video:tag><video:tag>antibodies</video:tag><video:tag>liabilities</video:tag><video:tag>Antibody Database</video:tag><video:tag>MOE</video:tag><video:tag>Antibody Modeling</video:tag><video:tag>Mining Antibody Data</video:tag><video:tag>Liability Assessment</video:tag><video:tag>Antibody Database Project Search</video:tag><video:tag>webinar</video:tag><video:tag>glycosylation</video:tag><video:tag>loop candidates</video:tag><video:tag>template selection</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/5d1mTX9Ub9p7sjjsKCg2Vq</loc><video:video><video:title>Modeling Cytochrome P450 (CYP) Liabilities: Predicting CYP Selectivity, Reactivity</video:title><video:description><![CDATA[Cytochrome P450 oxidases (CYPs) are heme-containing enzymes responsible for clearing xenobiotics, including drug molecules, from the human body via oxidative metabolism. Understanding and predicting how CYPs might modify or otherwise interact with a potential drug is an important step in drug design efforts. Although there are dozens of CYP crystal structures, most existing modeling tools addressing potential CYP liabilities completely neglect this structural information. In this Webinar, we’ll present our methodology that predicts: a) which CYP isoforms are most likely to interact with a user-provided small molecule, b) whether the molecule is predicted to be a CYP inhibitor or a substrate, and c) which part of the small molecule is most likely to be oxidated, i.e., the sites of metabolism (SOM). Because our approach for predicting SOMs directly incorporates CYP structural information, these predictions can be visualized in the context of a CYP pocket, thereby affording the ability to proactively address predicted liabilities in a familiar structure-based design context – a clear improvement over the simple pass/fail metric that many existing methods use. 

Airdate: April 20, 2021

[link]video.chemcomp[d]com/watch/5d1mTX9Ub9p7sjjsKCg2Vq?second=1046&autoplay=1[label]4:51 Modeling Cytochrome P450 Interactions [link end]
[link]video.chemcomp[d]com/watch/5d1mTX9Ub9p7sjjsKCg2Vq?second=2215&autoplay=1[label]24:43 Building Pharmacophores for Predictive Modeling [link end]
[link]video.chemcomp[d]com/watch/5d1mTX9Ub9p7sjjsKCg2Vq?second=1178&autoplay=1[label]34:11 Understanding 2D6 and Its Substrates [link end]
[link]video.chemcomp[d]com/watch/5d1mTX9Ub9p7sjjsKCg2Vq?second=1262&autoplay=1[label]41:45 SIP Predictor Tool Overview [link end]
]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40550147/a-v0atyswtw7tg1jVjoopg.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/5d1mTX9Ub9p7sjjsKCg2Vq.html?video_id=40550147&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/OlQqqlu6q7yE_RYi7hpOMA/hd.mp4?vsqG9LVk7IOBN0Y2dgWWoddj9Y1etWQSR9JPGaLmuiMQ3fUstFwVYxUrHItfoY4Um6zwrwzMg4c5bAB2WDFlCY3sKXd6FzUXx1Ryouwg</video:content_loc><video:duration>3507</video:duration><video:tag>Pharmacophore</video:tag><video:tag>Sites of Metabolism</video:tag><video:tag>Metabolism</video:tag><video:tag>Cytochrome P450</video:tag><video:tag>Liabilities</video:tag><video:tag>CYP Modeling</video:tag><video:tag>CYPs</video:tag><video:tag>webinar</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/613C9ndY8tQ3YHqEyp7YYm</loc><video:video><video:title>🆕 Computing properties of polymers using Polymer Properties</video:title><video:description><![CDATA[This video shows how to compute both scalar properties and plottable temperature dependent properties of polymers.

[link]video.chemcomp[d]com/watch/613C9ndY8tQ3YHqEyp7YYm?second=35&autoplay=1[label]0:35 Calculating scalar properties using Polymer Properties [link end]
[link]video.chemcomp[d]com/watch/613C9ndY8tQ3YHqEyp7YYm?second=115&autoplay=1[label]1:55 Calculating temperature dependent properties [link end]
[link]video.chemcomp[d]com/watch/613C9ndY8tQ3YHqEyp7YYm?second=128&autoplay=1[label]2:08 Plotting properties of multiple polymers for easy comparison [link end]
[link]video.chemcomp[d]com/watch/613C9ndY8tQ3YHqEyp7YYm?second=142&autoplay=1[label]2:22 Generating polymer properties text report [link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/47933037/5WxgnfojyHpBDAl9jE4JDA.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/613C9ndY8tQ3YHqEyp7YYm.html?video_id=47934884&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/la0PRZnqbnfl8ieJRdmQbg/hd.mp4?LFKFb7RxORWdTTeGtJZzPhcKXb8O2ks2A7e5OQEHCJQzydCHqgs7F8-4yKIRaN9mAoOvMI5j3Ukhc3AiOFl_SJfggMc73f2HZXbgXj4x</video:content_loc><video:duration>164</video:duration><video:tag>polymer</video:tag><video:tag>polymer properties</video:tag><video:tag>scalar</video:tag><video:tag>scalar properties</video:tag><video:tag>Polymer Property Predictor</video:tag><video:tag>Polymer Properties panel</video:tag><video:tag>computing properties</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/6dGEChdi82ZfRr1XrV1JrY</loc><video:video><video:title>Advanced Small-Molecule Docking</video:title><video:description><![CDATA[The webinar covers advanced docking workflows encountered in drug discovery projects and includes a range of related topics from the application of pharmacophore constraints in docking to the analysis of protein-ligand interaction fingerprints (PLIF) generated from docked poses. The docking workflows that describes will focus on: 1. general docking with applied pharmacophore constraints, 2. template-based docking using a scaffold or fragment to guide placement, and 3. covalent docking to generate, rank and and score ligands that are covalently bound to a protein/receptor. 

[link]video.chemcomp[d]com/watch/6dGEChdi82ZfRr1XrV1JrYQ?second=175&autoplay=1[label]2:55 Understanding the Docking Interface in MOE [link end]
[link]video.chemcomp[d]com/watch/6dGEChdi82ZfRr1XrV1JrY?second=359&autoplay=1[label]5:59 Self-Docking [link end]
[link]video.chemcomp[d]com/watch/6dGEChdi82ZfRr1XrV1JrY?second=537&autoplay=1[label]8:57 Exploring docking options [link end]
[link]video.chemcomp[d]com/watch/6dGEChdi82ZfRr1XrV1JrY?second=902&autoplay=1[label]15:02 Advanced docking with multiple ligands [link end]
[link]video.chemcomp[d]com/watch/6dGEChdi82ZfRr1XrV1JrY?second=1587&autoplay=1[label]26:27 Template-Based docking [link end]
[link]video.chemcomp[d]com/watch/6dGEChdi82ZfRr1XrV1JrY?second=1953&autoplay=1[label]32:33 Pharmacophore-Based docking [link end]
[link]video.chemcomp[d]com/watch/6dGEChdi82ZfRr1XrV1JrY?second=2446&autoplay=1[label]40:46 Covalent docking [link end]

Airdate: September 6, 2018]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40111344/p8QlS8eA5rS3Arq1oqas5w.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/6dGEChdi82ZfRr1XrV1JrY.html?video_id=40111344&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/nVO1oRkbu1s7Ut9cuzUo0A/hd.mp4?NmYoBJzFBdoPJvI6VCjqwTbsbwr3c_zltAeQpisofRZ601q6-izbdAOxGsCBooFar77pLnXz47DD2y83U7vB-BYNkPBLmPcEnUZrqjVW</video:content_loc><video:duration>3219</video:duration><video:tag>docking</video:tag><video:tag>Docking</video:tag><video:tag>Pharmacophore</video:tag><video:tag>Template-Based Docking</video:tag><video:tag>Covalent Docking</video:tag><video:tag>General Docking</video:tag><video:tag>Substructure Docking</video:tag><video:tag>Virtual Screening</video:tag><video:tag>Docking Score</video:tag><video:tag>webinar</video:tag><video:tag>advanced data browsing</video:tag><video:tag>ligand-receptor interaction</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/7oWHYE5gJDBatn691yUhaf</loc><video:video><video:title>Structure-Based Molecular Transformations</video:title><video:description><![CDATA[The exploration of the immense chemical space for the discovery or optimization of novel drug structures presents a significant challenge. In this presentation, we describe an approach for exploring and generating new chemical structures by applying a set of transformation rules and addressing the potentially large set of suggested compounds along with their synthetic accessibility. Common transformation strategies such as bioisoteric replacement to preserve properties and optimization transformations to improve properties in the context of structure-based design for generating relevant structures are discussed.

[link]video.chemcomp[d]com/watch/7oWHYE5gJDBatn691yUhaf?second=269&autoplay=1[label]4:29 Creating an application for molecular transformations [link end]
[link]video.chemcomp[d]com/watch/7oWHYE5gJDBatn691yUhaf?second=522&autoplay=1[label]8:42 Structure-Based molecular transformation [link end]
[link]video.chemcomp[d]com/watch/7oWHYE5gJDBatn691yUhaf?second=743&autoplay=1[label]12:23 Homologation and heterocyclic substitution [link end]
[link]video.chemcomp[d]com/watch/7oWHYE5gJDBatn691yUhaf?second=1208&autoplay=1[label]20:08 3D Shape and property considerations [link end]
[link]video.chemcomp[d]com/watch/7oWHYE5gJDBatn691yUhaf?second=1609&autoplay=1[label]26:49 PDE5 inhibitors [link end]
[link]video.chemcomp[d]com/watch/7oWHYE5gJDBatn691yUhaf?second=2690&autoplay=1[label]44:50 User-specified transformations in Molecular Design [link end]

Airdate: December 9, 2021]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40111074/7FrasqBN8t-ngluiYeqevw.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/7oWHYE5gJDBatn691yUhaf.html?video_id=40111074&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/jDcRnW7dwBNYBxNEz4JtTw/hd.mp4?9aHWn4aQQcl2NATAUL51v2M13_HuHy4BsI-D0H-pTVXZNT-ORoB5N5zwGrEmrqDp0uGWH6nOP5mV63MLWDgVmvELW5ExzaY_OQgMfeUr</video:content_loc><video:duration>3278</video:duration><video:tag>Pharmacophore</video:tag><video:tag>small molecule</video:tag><video:tag>Homologation</video:tag><video:tag>lead optimization</video:tag><video:tag>sbdd</video:tag><video:tag>molecular transformation</video:tag><video:tag>Analogs Heterocycle substitution</video:tag><video:tag>Bioisoster</video:tag><video:tag>cyclisation</video:tag><video:tag>Nc switch</video:tag><video:tag>Affinity Scoring</video:tag><video:tag>Focused libraries</video:tag><video:tag>Synthetic score</video:tag><video:tag>Halogenation</video:tag><video:tag>Medicinal chemistry</video:tag><video:tag>smarts</video:tag><video:tag>Protein-ligand interactions</video:tag><video:tag>Fragment tools</video:tag><video:tag>Interaction surface</video:tag><video:tag>3d filter</video:tag><video:tag>quickprep</video:tag><video:tag>3d embedding</video:tag><video:tag>2d filter</video:tag><video:tag>webinar</video:tag><video:tag>PDE5</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/81viuCfy98DoviH6p27b8p</loc><video:video><video:title>🆕 Building copolymers using the Polymer Builder</video:title><video:description><![CDATA[This video shows how to build a series of copolymers from scratch using monomeric repeat units.

[link]video.chemcomp[d]com/watch/81viuCfy98DoviH6p27b8p?second=26&autoplay=1[label]0:26 Building a random statistical copolymer [link end]
[link]video.chemcomp[d]com/watch/81viuCfy98DoviH6p27b8p?second=107&autoplay=1[label]1:47 Building an alternating copolymer [link end]
[link]video.chemcomp[d]com/watch/81viuCfy98DoviH6p27b8p?second=169&autoplay=1[label]2:49 Building a block copolymer [link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/47920215/gwSgw3yXMb7RczHFYmwLvw.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/81viuCfy98DoviH6p27b8p.html?video_id=47920215&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/mG7a8HwZF8MTejGVV842jg/hd.mp4?HG_EvYsI9Z1l7BQDzqOIfsKc_4w9JPnsGznKk0bsWfJ1sOpDcGXvZPkcyOCvSfshXa1la6_En0-ivW5wF0zD8YwSHbSbaNlTp4-JHr4E</video:content_loc><video:duration>247</video:duration><video:tag>MOE</video:tag><video:tag>Polymer Builder</video:tag><video:tag>Polymer</video:tag><video:tag>copolymer</video:tag><video:tag>copolymer builder</video:tag><video:tag>monomers</video:tag><video:tag>statistical polymer</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/8FUbiYN1Pbv7ZjwYvJxQtE</loc><video:video><video:title>Introducing CLE: An Interactive Web-Based Combinatorial Library Enumerator</video:title><video:description><![CDATA[MOE’s new Combinatorial Library Enumerator application is designed to help chemists select suitable reagents from available commercial or in-house libraries for use in reactions to explore potential or respond to already identified structure-activity and structure-property relationships, thereby finding new optimised compounds and potential synthetic routes to them. Based in a web browser, the application allows the user to select from a library of existing reactions or to sketch, optimize, “debug” and save their own using a streamlined, interactive interface. Sources of reagents may be entered and interactively filtered by chemistry or by a range of other properties. Simple or multicomponent reactions can be handled, and streamlined lists of identified reagents exported for purchase. The webinar illustrates these capabilities by looking for potential Poly (ADP-ribose) glycohydrolase (PARG) inhibitors - PARG is implicated in single-strand DNA repair and cell survival and so inhibition of PARG may lead to cancer therapies that aim to stop rapid proliferation of cancer cells. 

Airdate: November 30, 2022]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40549790/urmvijDmf1fmIV1rZcAZRA.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/8FUbiYN1Pbv7ZjwYvJxQtE.html?video_id=40549790&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/otnDsZiolIpLRKi5JPvDbA/hd.mp4?8jq2dzKz_sB-q9Dv0cIC_FnvUByRxdrEXuud1So79EB0t6P4fTn2WV0dySAuWuguFEOiftL4__1kN8XiSpdG4b8nJ7hMusTocpeGkM_4</video:content_loc><video:duration>1368</video:duration><video:tag>reaction</video:tag><video:tag>descriptors</video:tag><video:tag>CLE</video:tag><video:tag>reactionbased</video:tag><video:tag>chemicalreaction</video:tag><video:tag>synthesisplaning</video:tag><video:tag>chemicalsynthesis</video:tag><video:tag>enumeration</video:tag><video:tag>libraryenumeration</video:tag><video:tag>combinatoriallibrary</video:tag><video:tag>webtool</video:tag><video:tag>browserbased</video:tag><video:tag>molecularmodelling</video:tag><video:tag>insilico</video:tag><video:tag>qsar</video:tag><video:tag>sarexploration</video:tag><video:tag>chemicalspace</video:tag><video:tag>structuralanalogues</video:tag><video:tag>functionalgroups</video:tag><video:tag>virtualcompounds</video:tag><video:tag>buildingblocks</video:tag><video:tag>clickchemistry</video:tag><video:tag>drugdesign</video:tag><video:tag>modular</video:tag><video:tag>molecularfilters</video:tag><video:tag>ocussedlibrary</video:tag><video:tag>webbased</video:tag><video:tag>webinar</video:tag><video:tag>reagent selection</video:tag><video:tag>interactive web tool</video:tag><video:tag>product filtering</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/8eeJ1WUVBceNKKUAWorXTE</loc><video:video><video:title>Preparing a raw PDB file containing multiple ligands</video:title><video:description><![CDATA[This video shows how to prepare a raw PDB file containing more than 1 ligand for use in MOE for tasks such as interactive analysis or Docking. 

[link]video.chemcomp[d]com/watch/8eeJ1WUVBceNKKUAWorXTE?second=27&autoplay=1[label]0:27 Opening a raw PDB file[link end]
[link]video.chemcomp[d]com/watch/8eeJ1WUVBceNKKUAWorXTE?second=78&autoplay=1[label]1:18 Inspecting contents of the PDB file using the System Manager[link end]
[link]video.chemcomp[d]com/watch/8eeJ1WUVBceNKKUAWorXTE?second=142&autoplay=1[label]2:22 Selecting the primary ligand using Choose Ligand[link end]
[link]video.chemcomp[d]com/watch/8eeJ1WUVBceNKKUAWorXTE?second=180&autoplay=1[label]3:00 Structure preparation with QuickPrep[link end]
[link]video.chemcomp[d]com/watch/8eeJ1WUVBceNKKUAWorXTE?second=202&autoplay=1[label]3:22 Review of Quick Prep steps[link end]
[link]video.chemcomp[d]com/watch/8eeJ1WUVBceNKKUAWorXTE?second=325&autoplay=1[label]5:25 Inspecting atom sets corrected during Quick Prep[link end]
[link]video.chemcomp[d]com/watch/8eeJ1WUVBceNKKUAWorXTE?second=338&autoplay=1[label]5:38 Viewing the active site using Site View[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39492887/-7ZxIyX3Pd5ndJneqtedmA.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/8eeJ1WUVBceNKKUAWorXTE.html?video_id=39492887&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/NiuylWaafyZb57uZ39ACEA/hd.mp4?7HpVO8nUY39ikGGyNoGpz4p-Ti1PpFiCFNpKYXHDGGbJilfs9n9pbHJyrj5AzK27l_BEaZpjkDj0OWYLc41Fg1eT9wv24UIhKFezjGuw</video:content_loc><video:duration>385</video:duration><video:tag>QuickPrep</video:tag><video:tag>PDB</video:tag><video:tag>structure preparation</video:tag><video:tag>prepare</video:tag><video:tag>Choose Ligand</video:tag><video:tag>protein-ligand complex</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/96b4D4oTaCP24dGyMrNZ2w</loc><video:video><video:title>Revealing Conformational Behavior in Solution through NMR Data Analysis</video:title><video:description><![CDATA[A dynamic, small molecule ligand may adopt a range of conformations in solution compared to its constrained conformation when bound to a receptor. Understanding solution behavior may therefore provide insight into the kinetics and energetics of binding, and thereby give clues as to how to modify the ligand to enhance binding. This webinar illustrates the use of proton NMR NOE data to define the solution behavior of a macrocyclic compound, through the generation of conformers using LowModeMD, their refinement using QM calculations, and their weighting against experimental data. 

Airdate: October 29, 2020]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40112948/Wg6Wq5iBKSAIlqAXMBadAQ.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/96b4D4oTaCP24dGyMrNZ2w.html?video_id=40112948&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/0lkASo-cwnTTw1PMrQFUfw/hd.mp4?k2LuEAOpTWgoT79eJXTnL0_VHIPUp1XZQQ0SKN9fuHHuwJ4nbc_kdK-JPlsgHF4534zrUr_Qt_8m2i5PYu_atKnY48ma_tAkQIZAHQQC</video:content_loc><video:duration>1721</video:duration><video:tag>conformations/conformational search</video:tag><video:tag>LowModeMD</video:tag><video:tag>QM</video:tag><video:tag>NOE</video:tag><video:tag>macrocycles</video:tag><video:tag>experimental data</video:tag><video:tag>NMR</video:tag><video:tag>spectrum/spectra</video:tag><video:tag>GAUSSIAN</video:tag><video:tag>BCL6</video:tag><video:tag>coupling</video:tag><video:tag>webinar</video:tag><video:tag>Low Mode</video:tag><video:tag>conformational behavior</video:tag><video:tag>NMR data analysis</video:tag><video:tag>BCL6 inhibitor</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/9ofxx8WgKD57XUawhdTWyR</loc><video:video><video:title>Sampling and Building Linkers with the Linker Modeler</video:title><video:description><![CDATA[This video demonstrates how to sample and build linker conformations. The Loop and Linker Modeler can be used to sample loops for homology models, build missing loops for X-ray structures, or generate linkers for fusion proteins. In this example, a linker is constructed between the light and heavy chains of an antibody fragment antigen-binding (Fab) region to generate a single-chain variable fragment (scFv).

[link]video.chemcomp[d]com/watch/9ofxx8WgKD57XUawhdTWyR?second=126&autoplay=1[label]2:06 Running the Linker Modeler [link end]
[link]video.chemcomp[d]com/watch/9ofxx8WgKD57XUawhdTWyR?second=192&autoplay=1[label]3:12 Browsing the backbone conformation of linker candidates [link end]
[link]video.chemcomp[d]com/watch/9ofxx8WgKD57XUawhdTWyR?second=245&autoplay=1[label]4:05 Constructing a G4S linker, building the side chains, and repacking the environment [link end]
]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/46927492/-1LXUNoCtej5OxjtSvKBDg.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/9ofxx8WgKD57XUawhdTWyR.html?video_id=46931562&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/qIUiZNFWmvfT0o81xA8drQ/hd.mp4?D7-khig7azwAeLk7lYL70OlfyAxHjUth6ljbadTpzRlOcwjqndaCBuyo-Scv6thoWjVpv6knsSUlOuN69YSRk04srJ2fC_h7rnSiLjnT</video:content_loc><video:duration>317</video:duration><video:tag>protein engineering</video:tag><video:tag>conformations</video:tag><video:tag>homology</video:tag><video:tag>molecular modeling</video:tag><video:tag>protein-protein docking</video:tag><video:tag>Linker Modeler</video:tag><video:tag>homology templates</video:tag><video:tag>antibody design</video:tag><video:tag>SCFV</video:tag><video:tag>fusion proteins</video:tag><video:tag>CDR loops</video:tag><video:tag>linker</video:tag><video:tag>homology modeling</video:tag><video:tag>antibody-antigen</video:tag><video:tag>homology modeler</video:tag><video:tag>linker conformations</video:tag><video:tag>antigen-binding</video:tag><video:tag>scFV</video:tag><video:tag>single-chain variable fragment</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/ATS4joNLDtBCHGz9Chm68G</loc><video:video><video:title>Reverse Fingerprints (III): Ligand-Based Pharmacophores and Virtual Binding Pockets</video:title><video:description><![CDATA[Incorporating 3D information into small-molecule drug design can be challenging when structural data for the biological target is absent. Given a series of ligands and associated activity data, we show how reverse fingerprints can identify important molecular motifs and generate a consensus pharmacophore query that includes atom-centered and projected features. Ligand shape and excluded volumes features can be derived from the ligand ensemble, and physical properties such as charge and lipophilicity can be mapped from the ligand ensemble onto the ligand shape surface and onto a "pocket surface" created at the ligand shape/excluded volume interface. The resulting "virtual pocket" is a hypothesis of how the ligands appear in the bound state, and what the binding pocket looks like around the bound ligands. The virtual pocket can be used for retrospective analysis or converted to a 3D pharmacophore query that can be used to search databases for new active molecules in a vHTS context. 

Airdate: January 21, 2021]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40550050/I3uprytFXa4liAuVk-QU4Q.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/ATS4joNLDtBCHGz9Chm68G.html?video_id=40550050&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/ZuwUVacmKeJW8wl_Oge1Wg/hd.mp4?RE6mVqWN64Hrl0RHnliXqiV1XexqpV3Wb-Okf509xM-TiEBq8CNFzj-Feh4XB6Syqthl5Mf2VzvRZdn0X1LiDRB80Hq09bEOu0yXKpzO</video:content_loc><video:duration>2022</video:duration><video:tag>Ligand-Based Design</video:tag><video:tag>Molecular Fingerprints</video:tag><video:tag>Pharmacophore searching</video:tag><video:tag>pharmacophore queries</video:tag><video:tag>virtual binding pockets</video:tag><video:tag>molecular modeling</video:tag><video:tag>webinar</video:tag><video:tag>drug discovery</video:tag><video:tag>ligand-based drug design</video:tag><video:tag>pharmacophores</video:tag><video:tag>reverse fingerprints</video:tag><video:tag>virtual pockets</video:tag><video:tag>consensus pharmacophores</video:tag><video:tag>ligand density</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/Ajj1hLwRBd53ydCqxcx5kE</loc><video:video><video:title>Peptide Binding Analysis and Optimization</video:title><video:description><![CDATA[The webinar covers methods for analyzing and optimizing peptide-protein interactions in the active site. Using a model system consisting of MDMX protein and a peptide ligand modeled from p53, key contacts and interactions will be identified. Properties of the peptide ligand will be calculated, and opportunities for optimization of the peptide will be derived by calculating protein patches and other properties for the receptor. We will then see how to mutate the residues in the peptide ligand to optimize binding, both by editing one residue at a time, and by "residue scanning" / virtual mutagenesis, which allows us to investigate the effects of multiple mutations together, thereby identifying beneficial changes.

Airdate: April 18

[link]video.chemcomp[d]com/watch/Ajj1hLwRBd53ydCqxcx5kE?second=321&autoplay=1[label]5:21 Analysis of protein-peptide interaction[link end]
[link]video.chemcomp[d]com/watch/Ajj1hLwRBd53ydCqxcx5kE?second=559&autoplay=1[label]9:19 Interactive peptide modifications in the binding site[link end]
[link]video.chemcomp[d]com/watch/Ajj1hLwRBd53ydCqxcx5kE?second=795&autoplay=1[label]13:15 Analysis of peptide properties[link end]
[link]video.chemcomp[d]com/watch/Ajj1hLwRBd53ydCqxcx5kE?second=1046&autoplay=1[label]17:26 Identification of optimization opportunities[link end]
[link]video.chemcomp[d]com/watch/Ajj1hLwRBd53ydCqxcx5kE?second=2215&autoplay=1[label]36:55 Optimization of the peptide using virtual mutagenesis[link end]
]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/42495533/CMLmVH5rvhgxXOWmMk9eKQ.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/Ajj1hLwRBd53ydCqxcx5kE.html?video_id=42495533&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/g01-9eVV4oRzAf4xsyB72w/hd.mp4?iuih59GQrWKAFDierILN0r4AdSxFqYOAph-Ru1439EIt8kVaQ6qAldJDakuXZuLak9P-gqfqyRzsglYWwmtVDvp3l-keTcbKMxfz7GA8</video:content_loc><video:duration>3229</video:duration><video:tag>electrostatic maps</video:tag><video:tag>Peptide Modeling</video:tag><video:tag>Structure preparation</video:tag><video:tag>molecular surface</video:tag><video:tag>Drug Discovery</video:tag><video:tag>CCG</video:tag><video:tag>CADD</video:tag><video:tag>Molecular Operating Environment</video:tag><video:tag>Peptides</video:tag><video:tag>Chemical Computing Group</video:tag><video:tag>Interaction analysis</video:tag><video:tag>Patch analysis</video:tag><video:tag>Protein properties</video:tag><video:tag>Protein contacts</video:tag><video:tag>Virtual mutagenesis</video:tag><video:tag>P53</video:tag><video:tag>protein interaction</video:tag><video:tag>MDMX</video:tag><video:tag>peptide binding</video:tag><video:tag>small molecule builder</video:tag><video:tag>protein design</video:tag><video:tag>mutagenesis</video:tag><video:tag>affinity calculations</video:tag><video:tag>custom amino acids</video:tag><video:tag>webinar</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/Any7cKe72zyTBmSDsDUpsG</loc><video:video><video:title>Combinatorial Library Enumeration for Structure-Based Drug Design</video:title><video:description><![CDATA[A thorough investigation of possible substituents around a molecular core which we wish to preserve is a common way forward in lead optimization. A crystal structure of one ligand bound to the target may be used as a source for computationally guiding SAR studies; it is possible in the context of the binding pocket using libraries of reactions and reagents to “synthesize” molecules which may fit and pass other filters such as synthetic accessibility or DMPK models. Workflows providing guidance through these methods for experimental library design is presented. 

Airdate: October 15, 2020]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40110932/haT2rE6_lhtMzC9-FwPEhw.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/Any7cKe72zyTBmSDsDUpsG.html?video_id=40110932&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/-mb1sab4trYsGseduyfwSg/hd.mp4?y4T7uSMWic_sJpyZFytMMUqx-i4ZGZx38w0f-2o2BihQTB0oocR0Vj9yVyuQMqfjhEB9pRUkzjNEDEqXWsk2MFjen04x_InVAARNShEt</video:content_loc><video:duration>2590</video:duration><video:tag>chemical reactions</video:tag><video:tag>combinatorial library</video:tag><video:tag>virtual screening</video:tag><video:tag>fragments</video:tag><video:tag>structure-based drug design</video:tag><video:tag>pharmacophore</video:tag><video:tag>CLE</video:tag><video:tag>library enumeration</video:tag><video:tag>reaction-based enumeration</video:tag><video:tag>fragment screening</video:tag><video:tag>fragment tools</video:tag><video:tag>combinatorial builder</video:tag><video:tag>building blocks</video:tag><video:tag>databases</video:tag><video:tag>pharmacophore filter</video:tag><video:tag>conformation import</video:tag><video:tag>clipping reaction</video:tag><video:tag>conformational search</video:tag><video:tag>Builder</video:tag><video:tag>labelled linkers</video:tag><video:tag>EGFR</video:tag><video:tag>webinar</video:tag><video:tag>EGFR inhibitors</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/AofbRr6kaU44y5HyFTXy9m</loc><video:video><video:title>Pharmacophore-Guided Docking</video:title><video:description><![CDATA[This video covers MOE applications for protein-ligand docking, including pharmacophore-guided docking which ensures high-quality docked poses with all key interactions preserved. 

[link]video.chemcomp[d]com/watch/AofbRr6kaU44y5HyFTXy9m?second=31&autoplay=1[label]0:31 Loading a PDB Complex[link end]
[link]video.chemcomp[d]com/watch/AofbRr6kaU44y5HyFTXy9m?second=51&autoplay=1[label]0:51 Structure preparation with QuickPrep[link end]
[link]video.chemcomp[d]com/watch/AofbRr6kaU44y5HyFTXy9m?second=162&autoplay=1[label]2:42 Rendering using the System Manager[link end]
[link]video.chemcomp[d]com/watch/AofbRr6kaU44y5HyFTXy9m?second=194&autoplay=1[label]3:14 Protein-Ligand interaction analysis[link end]
[link]video.chemcomp[d]com/watch/AofbRr6kaU44y5HyFTXy9m?second=246&autoplay=1[label]4:06 Binding pocket analysis using Surfaces[link end]
[link]video.chemcomp[d]com/watch/AofbRr6kaU44y5HyFTXy9m?second=300&autoplay=1[label]5:00 Setting up the unified Dock panel[link end]
[link]video.chemcomp[d]com/watch/AofbRr6kaU44y5HyFTXy9m?second=498&autoplay=1[label]8:18 Encoding key interactions using the Pharmacophore Editor[link end]
[link]video.chemcomp[d]com/watch/AofbRr6kaU44y5HyFTXy9m?second=801&autoplay=1[label]13:21 Running the docker[link end]
[link]video.chemcomp[d]com/watch/AofbRr6kaU44y5HyFTXy9m?second=933&autoplay=1[label]15:33 Quantitative analysis using the Database Viewer[link end]
[link]video.chemcomp[d]com/watch/AofbRr6kaU44y5HyFTXy9m?second=1010&autoplay=1[label]16:50 Qualitative analysis using the Database Browser[link end]
[link]video.chemcomp[d]com/watch/AofbRr6kaU44y5HyFTXy9m?second=1078&autoplay=1[label]17:58 Selecting best-docked poses for future reference[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39490913/lSQd4o2_a2Q0nxjX4VKI1A.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/AofbRr6kaU44y5HyFTXy9m.html?video_id=39490913&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/COf_aXSNlmQ3lAQOF8v4mA/hd.mp4?F1vYPdVcfwTLviJiU827OUN-u4HZ2BMMShugmI-KG7sBkbaUHO8MVb92-mz7OEVkYCnqdT5IzH4BhuN68CZj7qgdpKztSa_8CQ1ZpYyH</video:content_loc><video:duration>1124</video:duration><video:tag>Dock</video:tag><video:tag>scoring function</video:tag><video:tag>binding pocket</video:tag><video:tag>score</video:tag><video:tag>scoring</video:tag><video:tag>active site</video:tag><video:tag>virtual screening</video:tag><video:tag>ligand interactions</video:tag><video:tag>general docking</video:tag><video:tag>pharmacophore</video:tag><video:tag>ph4</video:tag><video:tag>induced-fit docking</video:tag><video:tag>induced-fit</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/BmS4qBaVgcKGgsAaXbbv6c</loc><video:video><video:title>Preparing an SDF file for use in MOE</video:title><video:description><![CDATA[This video shows how to prepare an SDF file for use in MOE such as docking, generating conformations or QSAR modeling. 

[link]video.chemcomp[d]com/watch/BmS4qBaVgcKGgsAaXbbv6c?second=28&autoplay=1[label]0:28 Importing an SDF or CSV file[link end]
[link]video.chemcomp[d]com/watch/BmS4qBaVgcKGgsAaXbbv6c?second=170&autoplay=1[label]2:50 Cleaning a database of molecules with Database Wash[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39492803/dZyAtArqIucE5iQDo4neyw.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/BmS4qBaVgcKGgsAaXbbv6c.html?video_id=39492803&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/4aujV7N296SvEHZzC31L8A/hd.mp4?I6hg6suU3NJLHtWWzD_jqkKfjA9VqEBWx-Pz4VPkH_qExFibP9m3rmqQFwdpBLUAhSVtnNZiMVfgm9Nr-Tv2jSqKJnDzPImTl8IYg_2n</video:content_loc><video:duration>338</video:duration><video:tag>protomers</video:tag><video:tag>prepare</video:tag><video:tag>Database Import</video:tag><video:tag>preparation</video:tag><video:tag>washing</video:tag><video:tag>SDF</video:tag><video:tag>protonate</video:tag><video:tag>clean</video:tag><video:tag>CSV</video:tag><video:tag>Database Wash</video:tag><video:tag>protonation</video:tag><video:tag>3D</video:tag><video:tag>2D</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/CJfaKWsYWZmiHhUaJoe64T</loc><video:video><video:title>Performing Solvent Analysis on a Protein-Ligand Complex</video:title><video:description><![CDATA[This video shows how to use the Solvent Analysis tool, to predict the location and energetic favorability of water molecules in a protein-ligand complex.

[link]video.chemcomp[d]com/watch/CJfaKWsYWZmiHhUaJoe64T?second=29&autoplay=1[label]0:29  Initial preparation of a protein-ligand crystal structure for Solvent Analysis[link end]
[link]video.chemcomp[d]com/watch/CJfaKWsYWZmiHhUaJoe64T?second=72&autoplay=1[label]1:12 Set up of the Solvent Analysis panel[link end]
[link]video.chemcomp[d]com/watch/CJfaKWsYWZmiHhUaJoe64T?second=193&autoplay=1[label]3:13 Loading the results of a Solvent Analysis simulation[link end]
[link]video.chemcomp[d]com/watch/CJfaKWsYWZmiHhUaJoe64T?second=212&autoplay=1[label]3:32 Predicted water sites and the Solvent Analysis - Sites panel[link end]
[link]video.chemcomp[d]com/watch/CJfaKWsYWZmiHhUaJoe64T?second=256&autoplay=1[label]4:16 Comparing predicted water sites to crystallographic waters[link end]
[link]video.chemcomp[d]com/watch/CJfaKWsYWZmiHhUaJoe64T?second=288&autoplay=1[label]4:48 Green (stable) and red (unfavorable) water sites[link end]
[link]video.chemcomp[d]com/watch/CJfaKWsYWZmiHhUaJoe64T?second=319&autoplay=1[label]5:19 Using the Solvent Analysis - Sites panel in Receptor mode[link end]
[link]video.chemcomp[d]com/watch/CJfaKWsYWZmiHhUaJoe64T?second=390&autoplay=1[label]6:30 Using the Solvent Analysis - Sites panel in Complex mode[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/44948371/plv7wONkuqNgosxpRj1Xqw.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/CJfaKWsYWZmiHhUaJoe64T.html?video_id=44949518&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/-TZldrsVH2rKeB3-bdXbEQ/hd.mp4?NhJbcIfAju_7KT2lOMONE55uGsl-yK5VKpEDqqXTFNBAI0KgE4m9nDO8zxv6H-TzpJ31wIPDkl3XfgPM_40Ruxy5dpKWkldS7nOgPF32</video:content_loc><video:duration>569</video:duration><video:tag>simulation</video:tag><video:tag>Solvent Analysis</video:tag><video:tag>Protein-Ligand</video:tag><video:tag>Receptor mode</video:tag><video:tag>Complex mode</video:tag><video:tag>water molecules</video:tag><video:tag>receptor mode</video:tag><video:tag>ligand affinity</video:tag><video:tag>crystallographic waters</video:tag><video:tag>ligand binding</video:tag><video:tag>RISM</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/DRiop6S1W9B2jFqusPP6tH</loc><video:video><video:title>Homology Modeling</video:title><video:description><![CDATA[This video shows how to generate a 3D structural model directly from sequence using the MOE Homology Modeler.

[link]video.chemcomp[d]com/watch/DRiop6S1W9B2jFqusPP6tH?second=25&autoplay=1[label]0:25 Loading a sequence[link end]
[link]video.chemcomp[d]com/watch/DRiop6S1W9B2jFqusPP6tH?second=47&autoplay=1[label]0:47 Searching for templates[link end]
[link]video.chemcomp[d]com/watch/DRiop6S1W9B2jFqusPP6tH?second=154&autoplay=1[label]2:34 Analyzing templates using the Protein Similarity Monitor[link end]
[link]video.chemcomp[d]com/watch/DRiop6S1W9B2jFqusPP6tH?second=191&autoplay=1[label]3:11 Analyzing templates using the Sequence Editor Dendrogram[link end]
[link]video.chemcomp[d]com/watch/DRiop6S1W9B2jFqusPP6tH?second=232&autoplay=1[label]3:52 Realigning the remaining templates for optimum alignment[link end]
[link]video.chemcomp[d]com/watch/DRiop6S1W9B2jFqusPP6tH?second=287&autoplay=1[label]4:47 Running the Homology Modeler[link end]
[link]video.chemcomp[d]com/watch/DRiop6S1W9B2jFqusPP6tH?second=483&autoplay=1[label]8:03 Assessing the quality of the structural model using the Protein Geometry application[link end]
[link]video.chemcomp[d]com/watch/DRiop6S1W9B2jFqusPP6tH?second=574&autoplay=1[label]9:34 Assessing different loop conformations of the intermediate models[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/45843350/m5xqNz_kpKZz-e7IhGQ8Iw.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/DRiop6S1W9B2jFqusPP6tH.html?video_id=45843350&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/2Feb_70dFn5laOz3ACzjCA/hd.mp4?CSrP7FrxGEFodg5aFUCJdei0o1e0KgrXLsI-9ghxOP7IVaB4C200cAjuSirQt_7X3OILUlB1m2uU4s_qY_YC1G_49eCvhx3QUimD9Byc</video:content_loc><video:duration>624</video:duration><video:tag>Sequence Editor</video:tag><video:tag>Structural Biology</video:tag><video:tag>homology</video:tag><video:tag>Protein Structure</video:tag><video:tag>Similarity Monitor</video:tag><video:tag>Template Analysis</video:tag><video:tag>Model Quality</video:tag><video:tag>Protein Data Bank</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/Dh14rf5UWDfwHVN1sybuMG</loc><video:video><video:title>🆕 Efficient Conformation Search of Protein Loops using LowModeMD</video:title><video:description><![CDATA[This video shows how to perform a conformational search using LowModeMD to explore the movement of a flexible loop believed to have an important role in activity.

[link]video.chemcomp[d]com/watch/Dh14rf5UWDfwHVN1sybuMG?second=50&autoplay=1[label]0:50 Creating shells for mobile, fixed and inert regions [link end]
[link]video.chemcomp[d]com/watch/Dh14rf5UWDfwHVN1sybuMG?second=131&autoplay=1[label]2:11 Setting the RMS Gradient and Energy Window values [link end]
[link]video.chemcomp[d]com/watch/Dh14rf5UWDfwHVN1sybuMG?second=216&autoplay=1[label]3:36 LowModeMD conformational search [link end]
[link]video.chemcomp[d]com/watch/Dh14rf5UWDfwHVN1sybuMG?second=329&autoplay=1[label]5:29 Rigid body options [link end]
[link]video.chemcomp[d]com/watch/Dh14rf5UWDfwHVN1sybuMG?second=390&autoplay=1[label]6:30 Inspecting conformations in the MOE window [link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/48247796/W2kt6xdJpvB9yeuGCQAwaA.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/Dh14rf5UWDfwHVN1sybuMG.html?video_id=48247796&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/jDk7huEmPvI8GzbRhk34qA/hd.mp4?tMKh_6MbW-2oI6p67_y4RW8PErAkBcLg1O2bFDaMzinihSMojVv2Kso18v4bY5Sdmifgbd_rKzbpKTqs7VAlP44ejyO02jgZ9SMHZGbW</video:content_loc><video:duration>486</video:duration><video:tag>conformations</video:tag><video:tag>MOE</video:tag><video:tag>conformational search</video:tag><video:tag>LowMode</video:tag><video:tag>molecular dynamics</video:tag><video:tag>protein modeling</video:tag><video:tag>energy minimization</video:tag><video:tag>ccg</video:tag><video:tag>chemical computing group</video:tag><video:tag>P-loop</video:tag><video:tag>low-mode MD</video:tag><video:tag>LowMode MD</video:tag><video:tag>structure analysis</video:tag><video:tag>ligand interaction</video:tag><video:tag>LowMode Search</video:tag><video:tag>MD Search</video:tag><video:tag>Chiral inversions</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/DxGEUNY8kzzruXuhfo8KMU</loc><video:video><video:title>Finding key contacts for a protein-protein interface using Protein Contacts</video:title><video:description><![CDATA[This video shows how to analyze key contacts between; a protein–protein interface, for a given loop or region, or a specific residue. 

[link]video.chemcomp[d]com/watch/DxGEUNY8kzzruXuhfo8KMU?second=91&autoplay=1[label]1:31 Analysis of key contacts between a protein-protein interface[link end]
[link]video.chemcomp[d]com/watch/DxGEUNY8kzzruXuhfo8KMU?second=264&autoplay=1[label]4:24 Displaying contacts in the main MOE window[link end]
[link]video.chemcomp[d]com/watch/DxGEUNY8kzzruXuhfo8KMU?second=300&autoplay=1[label]5:00 Analysis of key contacts for a specific loop or region[link end]
[link]video.chemcomp[d]com/watch/DxGEUNY8kzzruXuhfo8KMU?second=320&autoplay=1[label]5:20 Viewing contacts in plot mode[link end]
[link]video.chemcomp[d]com/watch/DxGEUNY8kzzruXuhfo8KMU?second=352&autoplay=1[label]5:52 Analysis of key contacts for a specific residue[link end]
[link]video.chemcomp[d]com/watch/DxGEUNY8kzzruXuhfo8KMU?second=442&autoplay=1[label]7:22 Displaying the contact surface[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39493055/l6qraehCzwRWa_exqYMQog.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/DxGEUNY8kzzruXuhfo8KMU.html?video_id=39493055&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/y11hCTvmu2A6qMzx2eEs2g/hd.mp4?_0EmaW7ozGDpZfZGuZXM37kX64a_G0RsJfZsQLnG8h4Ag5LXuHdU4NY6NsR3Qfli5hiIASYLfT-nHO3Lgi73YZF1MUXE-93RPIV775vW</video:content_loc><video:duration>517</video:duration><video:tag>Protein Contacts</video:tag><video:tag>protein-protein interactions</video:tag><video:tag>protein-ligand interactions</video:tag><video:tag>protein-peptide interactions</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/EH7iZ92cGsZQfqpCrxNRce</loc><video:video><video:title>New and Enhanced Features in MOE 2024.06</video:title><video:description><![CDATA[CCG is pleased to announce the 2024 release of the Molecular Operating Environment, MOE. In this webinar we will present new features and enhancements in MOE 2024.06, extending the suite of computer-aided molecular design applications to include: 
- Capture - Document and Share Design Sessions
- Pharmacophore-guided High-throughput Biologics Virtual Screening
- Map 2D Protein Patch Differences and Ensemble Averages
- Updated Amber: EHT Forcefield Parameters from Atom Hybridization Character
- Predict ECD and ORD Spectra to Determine Stereochemistry and Conformational Ensemble 
- Support for Non-natural RNA Bases, Ribose Backbones, and Ionization
- Tautomeric States - Interactive Database Viewer Property Filter

Airdate: October 3

[link]video.chemcomp[d]com/watch/EH7iZ92cGsZQfqpCrxNRce?second=46&autoplay=1[label]0:46 Capture Design Ideas[link end]
[link]video.chemcomp[d]com/watch/EH7iZ92cGsZQfqpCrxNRce?second=193&autoplay=1[label]3:13 Interactive Database Filtering[link end]
[link]video.chemcomp[d]com/watch/EH7iZ92cGsZQfqpCrxNRce?second=245&autoplay=1[label]4:05 MOEsaic QSAR/QSPR and Property Heatmaps[link end]
[link]video.chemcomp[d]com/watch/EH7iZ92cGsZQfqpCrxNRce?second=349&autoplay=1[label]5:49 Improved AmberEHT Forcefield, Open FF, and Conformers[link end]
[link]video.chemcomp[d]com/watch/EH7iZ92cGsZQfqpCrxNRce?second=1037&autoplay=1[label]17:17 Determine Absolute Stereochemistry with ECD & ORD[link end]
[link]video.chemcomp[d]com/watch/EH7iZ92cGsZQfqpCrxNRce?second=1178&autoplay=1[label]19:38 Enhanced Protein Alignments & Superpositions[link end]
[link]video.chemcomp[d]com/watch/EH7iZ92cGsZQfqpCrxNRce?second=1262&autoplay=1[label]21:02 PSILO Interface, Deposit, and Authentication Enhancements [link end]
[link]video.chemcomp[d]com/watch/EH7iZ92cGsZQfqpCrxNRce?second=1437&autoplay=1[label]23:57 MOE 2024.06 Demos[link end]
]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/44873950/IOuFvEq-fS2CPBDkQI96tg.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/EH7iZ92cGsZQfqpCrxNRce.html?video_id=44873950&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/A_JWC39dHuNejAmHtSZmHw/hd.mp4?maYQpzdA1MV0ucT2YhBjIBws7pkQwFNIdfJmwxjGlOmSFZxV0of6fLyfU7byPRK25IuQEPYnCAgzzo9_L5pzeBsm_D38P6rZMjDz2my3</video:content_loc><video:duration>2737</video:duration><video:tag>AMBER:EHT Forcefield</video:tag><video:tag>Capture Design Ideas</video:tag><video:tag>RNA Modeling</video:tag><video:tag>High-Throughput Biologics Screening</video:tag><video:tag>R-group-Activity-Relationship Heatmaps</video:tag><video:tag>webinar</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/EMycRzwHV2hoCkro5GXEAQ</loc><video:video><video:title>AmberEHT Forcefield: Novel Approaches to Small Molecule Parameterization</video:title><video:description><![CDATA[A new methodology to determine bonded forcefield parameters is presented. A coordinate-free Hückel calculation is the basis for chemical perception and the results are used in combination with physical chemistry relationships to determine parameters for bond lengths, angles, and torsions (with associated force constants). Comparisons to quantum mechanical torsion profiles are presented to validate the resulting parameterizations.

Airdate: October 17

[link]video.chemcomp[d]com/watch/EMycRzwHV2hoCkro5GXEAQ?second=61&autoplay=1[label]1:01 Overview of Parameterization Techniques[link end]
[link]video.chemcomp[d]com/watch/EMycRzwHV2hoCkro5GXEAQ?second=156&autoplay=1[label]2:36 Redesigning EHT for Small Molecules[link end]
[link]video.chemcomp[d]com/watch/EMycRzwHV2hoCkro5GXEAQ?second=304&autoplay=1[label]5:04 Challenges in Forcefield Development[link end]
[link]video.chemcomp[d]com/watch/EMycRzwHV2hoCkro5GXEAQ?second=420&autoplay=1[label]7:00 Hückel Theory and Parameterization[link end]
[link]video.chemcomp[d]com/watch/EMycRzwHV2hoCkro5GXEAQ?second=647&autoplay=1[label]10:47 Torsion Parameterization[link end]
[link]video.chemcomp[d]com/watch/EMycRzwHV2hoCkro5GXEAQ?second=1151&autoplay=1[label]15:52 Comparative Analysis of Forcefields[link end]
]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/45067264/sY2Y2VFilMxk15Y1-BuI8Q.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/EMycRzwHV2hoCkro5GXEAQ.html?video_id=45067264&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/OhJgCfvMJ9BHUiSGf-BMWg/hd.mp4?mPrxjVt3VVlBYTrztMJeqnuSd4585yEH80pbB3WgYdArV_9pgb6kDijgb2J4nFN9fmBIejOqoTYJq2gl7-DVl5cgmWv3cACNqQftMKVB</video:content_loc><video:duration>2158</video:duration><video:tag>Drug Discovery</video:tag><video:tag>CADD</video:tag><video:tag>Molecular Operating Environment</video:tag><video:tag>Forcefield Validation</video:tag><video:tag>Forcefield Development</video:tag><video:tag>Forcefield Parametrization</video:tag><video:tag>AmberEHT Forcefield</video:tag><video:tag>Atom-type Free Parametrization</video:tag><video:tag>small molecules</video:tag><video:tag>force field parameterization</video:tag><video:tag>molecular dynamics</video:tag><video:tag>EHT</video:tag><video:tag>Hückel Theory</video:tag><video:tag>webinar</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/EtjHHogobxBr8EXA7ddiVR</loc><video:video><video:title>Fragment Based Drug Design - Scaffold Replacement; Select R Atoms</video:title><video:description><![CDATA[This video covers the Fragment Based Drug Design tools in MOE, specifically using the scaffold replacement - Select R atoms operation which allows exploration of multiple attachment points. 

[link]video.chemcomp[d]com/watch/EtjHHogobxBr8EXA7ddiVR?second=38&autoplay=1[label]0:38 Loading a structure[link end]
[link]video.chemcomp[d]com/watch/EtjHHogobxBr8EXA7ddiVR?second=84&autoplay=1[label]1:24 Structure preparation with QuickPrep[link end]
[link]video.chemcomp[d]com/watch/EtjHHogobxBr8EXA7ddiVR?second=198&autoplay=1[label]3:18 Rendering using the System Manager[link end]
[link]video.chemcomp[d]com/watch/EtjHHogobxBr8EXA7ddiVR?second=240&autoplay=1[label]4:00 Setting up the Scaffold Replacement panel[link end]
[link]video.chemcomp[d]com/watch/EtjHHogobxBr8EXA7ddiVR?second=411&autoplay=1[label]6:51 Minimizing and scoring newly generated ligands[link end]
[link]video.chemcomp[d]com/watch/EtjHHogobxBr8EXA7ddiVR?second=555&autoplay=1[label]9:15 Rank ordering results using the Database Viewer[link end]
[link]video.chemcomp[d]com/watch/EtjHHogobxBr8EXA7ddiVR?second=583&autoplay=1[label]9:43 Qualitative analysis using the Database Browser[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39492083/dsxoHLYDHIfc0EAgPSELZg.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/EtjHHogobxBr8EXA7ddiVR.html?video_id=39492083&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/VkWx4s8uqU4f5EjZD1qcGQ/hd.mp4?_5XdQcnumsEXl3Gh4ZB7nyHejP2aN-G5BZfpZL-l_S06Vsgzwsb7VbUsTyHye88L1rYDheRIwZQp-PVZNDDK-rcXYqUT7ij23WTxy5lH</video:content_loc><video:duration>662</video:duration><video:tag>analogs</video:tag><video:tag>analogues</video:tag><video:tag>fragment-based</video:tag><video:tag>fragments</video:tag><video:tag>FBDD</video:tag><video:tag>linkers</video:tag><video:tag>scaffold hopping</video:tag><video:tag>substructure</video:tag><video:tag>scaffolds</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/FPcDscZ38zLTWxbvMsNRry</loc><video:video><video:title>Using Structures from Cryo Electron Microscopy for Drug Design</video:title><video:description><![CDATA[Cryo electron microscopy (Cryo EM) allows structures to be solved rapidly for a new biological target. Many drug discovery projects now use Cryo EM structures as well as X-ray crystal structures in structure-based design exercises. MOE can handle structures produced by both Xray and Cryo EM methods. In this webinar we explain how to load, analyze and prepare Cryo EM structures for structure-based drug design using the Structure Preparation and Protonate3D applications in MOE. The prepared structure is compared with the electron density map to highlight regions of the structure likely to be flexible. 

Airdate: February 3, 2022]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40110923/oZzifqLZMuNhetktHalVPg.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/FPcDscZ38zLTWxbvMsNRry.html?video_id=40110923&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/p-yN7GB4wu6wI7j6hQ5HCg/hd.mp4?InVdZ-Lmo-YDmOa4bONHHeVkgQMJdNCAyDavIJlv1EUEW7Jtnv0FtVP8Vmbnly7kB9tqTnwaMMQUD694e1pGoazlz8oWWlcJmjevfRSm</video:content_loc><video:duration>2169</video:duration><video:tag>protonation</video:tag><video:tag>Structure preparation</video:tag><video:tag>Protonate3D</video:tag><video:tag>hydrophobic</video:tag><video:tag>hydrogen bonds</video:tag><video:tag>pi stacking</video:tag><video:tag>Cryo EM</video:tag><video:tag>hydrophilic</video:tag><video:tag>topology</video:tag><video:tag>electron density map</video:tag><video:tag>chain breaks</video:tag><video:tag>hydrogen bonding</video:tag><video:tag>loop modeling</video:tag><video:tag>molecular surface</video:tag><video:tag>ligand interactions diagram</video:tag><video:tag>webinar</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/FRxEyZNQucvCSkEB5Zzp31</loc><video:video><video:title>Creating a storyboard and tracking design ideas using Capture</video:title><video:description><![CDATA[This video covers how to capture the contents of the MOE window (e.g., viewpoints, rendering, surfaces, ligand properties, and affinity) to communicate findings and prioritize ideas.

[link]video.chemcomp[d]com/watch/FRxEyZNQucvCSkEB5Zzp31?second=47&autoplay=1[label]0:47 Binding pocket analysis using Surfaces and Maps[link end]
[link]video.chemcomp[d]com/watch/FRxEyZNQucvCSkEB5Zzp31?second=87&autoplay=1[label]1:27 Creating a Database to capture design ideas[link end]
[link]video.chemcomp[d]com/watch/FRxEyZNQucvCSkEB5Zzp31?second=186&autoplay=1[label]3:06 Capturing the state of the MOE window[link end]
[link]video.chemcomp[d]com/watch/FRxEyZNQucvCSkEB5Zzp31?second=210&autoplay=1[label]3:30 Editing an existing captured state[link end]
[link]video.chemcomp[d]com/watch/FRxEyZNQucvCSkEB5Zzp31?second=237&autoplay=1[label]3:57 Modeling ligand design ideas using the Builder[link end]
[link]video.chemcomp[d]com/watch/FRxEyZNQucvCSkEB5Zzp31?second=274&autoplay=1[label]4:34 Returning to a previously captured state[link end]
[link]video.chemcomp[d]com/watch/FRxEyZNQucvCSkEB5Zzp31?second=327&autoplay=1[label]5:27 Prioritizing design ideas using the sortable capture list[link end]
]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/45138355/61TXni7F55hDOcfsbVaxKg.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/FRxEyZNQucvCSkEB5Zzp31.html?video_id=45229952&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/6hL0MqwKtdJIcTsxks4PqQ/hd.mp4?NtlWpHveJKLC4Z9QnbuFUOsH4A_S0BQR3H3P27xoBaH5wq-YsmAbUQbig_IFKRCrpsDykxeB-kZFEWn1IgEUttUIUVpLNcuZ6UOy-Lte</video:content_loc><video:duration>359</video:duration><video:tag>binding pocket</video:tag><video:tag>structure-based drug design</video:tag><video:tag>electrostatic maps</video:tag><video:tag>MOE</video:tag><video:tag>Storyboard</video:tag><video:tag>Capture</video:tag><video:tag>SBDD</video:tag><video:tag>affinity prediction</video:tag><video:tag>ligand properties</video:tag><video:tag>chemical modifications</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/GLwFJgp5tyTUxB8xrJd2Z4</loc><video:video><video:title>🆕 MOE license server installation for Linux</video:title><video:description><![CDATA[This video shows how to configure a MOE License Server that allows multiple people to access MOE tokens within the same organization.

[link]video.chemcomp[d]com/watch/GLwFJgp5tyTUxB8xrJd2Z4?second=23&autoplay=1[label]0:23 Verifying contents of the license file [link end]
[link]video.chemcomp[d]com/watch/GLwFJgp5tyTUxB8xrJd2Z4?second=75&autoplay=1[label]1:15 Logging into the license server [link end]
[link]video.chemcomp[d]com/watch/GLwFJgp5tyTUxB8xrJd2Z4?second=117&autoplay=1[label]1:57 Copying the license to the license server [link end]
[link]video.chemcomp[d]com/watch/GLwFJgp5tyTUxB8xrJd2Z4?second=196&autoplay=1[label]3:16 Modifying license server configuration file [link end]
[link]video.chemcomp[d]com/watch/GLwFJgp5tyTUxB8xrJd2Z4?second=290&autoplay=1[label]4:50 Starting license server [link end]
[link]video.chemcomp[d]com/watch/GLwFJgp5tyTUxB8xrJd2Z4?second=320&autoplay=1[label]5:20 Verifying the license server is running [link end]
[link]video.chemcomp[d]com/watch/GLwFJgp5tyTUxB8xrJd2Z4?second=347&autoplay=1[label]5:47 Setting up MOE client machines [link end]
]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/46954015/IISHOLz0thCq9n8L5ntnlQ.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/GLwFJgp5tyTUxB8xrJd2Z4.html?video_id=47071245&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/tBa9KzZi-IOeQrPSSMFTvQ/hd.mp4?lMEiNN1aJW8ygqnKpc3OnXThMlWNYkVQP8zIMP8ttTG5di5qjUNm6mPjVcRekJGCj3K0_gld7avUJdo_fGtVQbqP4NyxYZcvRqMBZ_c7</video:content_loc><video:duration>419</video:duration><video:tag>MOE</video:tag><video:tag>installation</video:tag><video:tag>license</video:tag><video:tag>Linux</video:tag><video:tag>license management</video:tag><video:tag>software installation</video:tag><video:tag>network setup</video:tag><video:tag>MOE install</video:tag><video:tag>MOE server</video:tag><video:tag>FlexNet</video:tag><video:tag>FlexLM</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/Gfz955R2KAyqcGGZ8iwEfc</loc><video:video><video:title>Reverse Fingerprints (I): Motif Detection and Activity Labeling</video:title><video:description><![CDATA[Reverse fingerprints can be used to map on to molecular structures the motifs which are important for a molecular property of interest. This webinar covers the theory of reverse fingerprinting and presents examples of its application to identify pharmacophore and toxicophore motifs in different molecular series, and to score individual atoms based on their contributions to a property.

Airdate: November 5, 2020

[link]video.chemcomp[d]com/watch/Gfz955R2KAyqcGGZ8iwEfc?second=90&autoplay=1[label]1:30 Understanding Molecular Fingerprints [link end]
[link]video.chemcomp[d]com/watch/Gfz955R2KAyqcGGZ8iwEfc?second=378&autoplay=1[label]6:18 Exploring Reverse Fingerprinting [link end]
[link]video.chemcomp[d]com/watch/Gfz955R2KAyqcGGZ8iwEfc?second=750&autoplay=1[label]12:30 Applications of Reverse Fingerprinting [link end]
[link]video.chemcomp[d]com/watch/Gfz955R2KAyqcGGZ8iwEfc?second=1107&autoplay=1[label]18:27 Identifying Toxicophores and Pharmacophores [link end]
[link]video.chemcomp[d]com/watch/Gfz955R2KAyqcGGZ8iwEfc?second=1962&autoplay=1[label]32:42 Labeling Atomic Contributions to Activity [link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40550082/yuUY8wbGQ9Lmja4t61YHuQ.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/Gfz955R2KAyqcGGZ8iwEfc.html?video_id=40550082&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/-nMVENHR-_qYHCrnACUbVQ/hd.mp4?ZRzFVr0qrFTP6-LM1qGIgod9s0PyuPjGCegdyL0BX6MGrYgKTpnqgrzqjfwDeV9OiCLzDYXVVdNSVf3tK3QTFsEZUkgry_L7JiS5SJZb</video:content_loc><video:duration>2529</video:duration><video:tag>Ligand-Based Design</video:tag><video:tag>SAR Analysis</video:tag><video:tag>Virtual screening</video:tag><video:tag>Molecular Fingerprints</video:tag><video:tag>Activity visualization</video:tag><video:tag>Cheminformatics</video:tag><video:tag>webinar</video:tag><video:tag>motif detection</video:tag><video:tag>activity labeling</video:tag><video:tag>QSAR models</video:tag><video:tag>toxicophores</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/Ha6MTVjChEbraEfx7pjPrJ</loc><video:video><video:title>Superposing Proteins on Structurally Conserved Regions</video:title><video:description><![CDATA[This video shows how to align the sequences of two or more proteins and superpose their structures on conserved regions. 

[link]video.chemcomp[d]com/watch/Ha6MTVjChEbraEfx7pjPrJ?second=85&autoplay=1[label]1:25 Launching and customizing the Sequence Editor[link end]
[link]video.chemcomp[d]com/watch/Ha6MTVjChEbraEfx7pjPrJ?second=160&autoplay=1[label]2:40 Aligning two sequences[link end]
[link]video.chemcomp[d]com/watch/Ha6MTVjChEbraEfx7pjPrJ?second=235&autoplay=1[label]3:55 Superposing two structures[link end]
[link]video.chemcomp[d]com/watch/Ha6MTVjChEbraEfx7pjPrJ?second=270&autoplay=1[label]4:30 Superposing on structurally conserved regions[link end]
[link]video.chemcomp[d]com/watch/Ha6MTVjChEbraEfx7pjPrJ?second=330&autoplay=1[label]5:30 Exploring structural superposition options[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39491514/2YBxeMHtENzJWVxXMkjhFA.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/Ha6MTVjChEbraEfx7pjPrJ.html?video_id=39491514&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/ygw1zRMma--eem-93nBeiQ/hd.mp4?6TDy1RYmFcMpMs5SOD45-cv0EvNZaOJ1K9nR89mpwO-sEnFFp3HtwgwNwEnAutfOa9zQJY7c5PKu8mJXoiUYNOpesUaFFgkZ_O72qDO2</video:content_loc><video:duration>444</video:duration><video:tag>alignment</video:tag><video:tag>Align/Superpose</video:tag><video:tag>align</video:tag><video:tag>superposing</video:tag><video:tag>aligning</video:tag><video:tag>superposition</video:tag><video:tag>Sequence Editor</video:tag><video:tag>superpose</video:tag><video:tag>SEQ</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/Jh1cNy4BGJEDYyuP3WpqBK</loc><video:video><video:title>Protein Surface Charge and Hydrophobic Patch Analysis</video:title><video:description><![CDATA[Protein patch analysis is a computational method for identifying and assessing protein interaction hot spots which may be implicated in aggregation, viscosity or solubility of antibodies and related derivatives. Here, we describe an enhanced and recalibrated method for calculating protein patches to better highlight potentially important interaction sites. Multiple structure support facilitates examination of interfaces and comparison across mutation series. Additionally, a new 2D patch depiction can be used in comparative analysis to accentuate patch differences and identify key active regions. Examples demonstrate how the application can be used to help understand complexation in different contexts.

Airdate: December 2, 2021]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40112600/3WLqmT8cuMfWThRdZw19ew.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/Jh1cNy4BGJEDYyuP3WpqBK.html?video_id=40112600&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/DCmAtutxyXnohO4fmT6L7g/hd.mp4?uDkv1cOCFP_iQrKeldV4Gk0lyjKrpA64Nkjqb4M8DcsBcO4M5P6bWd4rwSQCGtsg_XUAUfbwHOXFdj4zWlB-FPt-MjBAhCvjW0Zvii_l</video:content_loc><video:duration>2017</video:duration><video:tag>Protein Properties</video:tag><video:tag>Hydrophobic patches</video:tag><video:tag>Hydrophobicity</video:tag><video:tag>Biotherapeutics</video:tag><video:tag>Protein Surface Charge</video:tag><video:tag>Hydrophobic Patch Analysis</video:tag><video:tag>Aggregation propensity</video:tag><video:tag>Viscosity In silico predictions</video:tag><video:tag>Aggregation-prone regions</video:tag><video:tag>Protein Solubility</video:tag><video:tag>Epitopes</video:tag><video:tag>Charged regions</video:tag><video:tag>Protein-protein docking</video:tag><video:tag>Biophysical properties</video:tag><video:tag>Epitope mapping</video:tag><video:tag>Ensemble of conformations</video:tag><video:tag>Antibodies</video:tag><video:tag>Patch descriptors</video:tag><video:tag>Protonation state</video:tag><video:tag>Flexibility</video:tag><video:tag>HIC Retention time</video:tag><video:tag>2D Maps</video:tag><video:tag>Patch Analyzer</video:tag><video:tag>webinar</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/JrR21mLpYyEqo52UTbEcAR</loc><video:video><video:title>Easily Access, Analyze, and Manage AlphaFold Structures in PSILO</video:title><video:description><![CDATA[The web-based macromolecular structural analysis and visualization platform, PSILO, now includes the support of a federated database architecture. This permits the seamless integration of multiple data sources for use within the PSILO platform. The inherent modularity of this infrastructure ensures that in silico models can be readily combined with in-house and public structural data, all of which are indexed and available for exploration and analysis within PSILO. In this webinar, we briefly introduce and review this new federated schema. Using a database of AlphaFold models as an example of a federated input source, we demonstrate how such models are then easily surfaced through executing PSILO queries, are curated and available for pocket similarity searching, and included in the creation of PSILO Project Families. 

Airdate: May 5, 2022]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40549938/n253uSS6xvl_l_DMyj4dbw.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/JrR21mLpYyEqo52UTbEcAR.html?video_id=40549938&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/bz0mVQ3x2CNpfelBWyrjtQ/hd.mp4?9Yg8xnBetvYQNmycRaSsTl9LiUe5oK4bF8Gi_sXVh42mzBqrUf3H6oldjaYqOY-ItpXSHfQLUNuCCPuOmY86wwP3R0HVS4fD9q5OiWm3</video:content_loc><video:duration>3211</video:duration><video:tag>PSILO</video:tag><video:tag>AlphaFold</video:tag><video:tag>structural data</video:tag><video:tag>data visualization</video:tag><video:tag>webinar</video:tag><video:tag>structural biology</video:tag><video:tag>federated database</video:tag><video:tag>macromolecular repository</video:tag><video:tag>data management</video:tag><video:tag>querying</video:tag><video:tag>structural validation</video:tag><video:tag>bioinformatics</video:tag><video:tag>cheminformatics</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/JyRiViCVmxGtNfbEye2tKt</loc><video:video><video:title>MOE Database Viewer: Advanced Molecular and Data Visualization</video:title><video:description><![CDATA[This webinar focuses on the advanced visualization capabilities of the MOE Database Viewer. Topics include 2D and 3D molecule display options and carbohydrate depictions. The plotting functionalities is discussed, which include energy profile and contour plots, histograms, correlation plots, and more. Dynamic color gradients and custom coloring rules are applied for easy data analysis. Finally, how to generate custom images in the Database Viewer is shown. 

[link]video.chemcomp[d]com/watch/JyRiViCVmxGtNfbEye2tKt?second=62&autoplay=1[label]1:02 Overview of MOE Database Viewer features [link end]
[link]video.chemcomp[d]com/watch/JyRiViCVmxGtNfbEye2tKt?second=179&autoplay=1[label]2:59 Importing data from CSV files [link end]
[link]video.chemcomp[d]com/watch/JyRiViCVmxGtNfbEye2tKt?second=381&autoplay=1[label]6:21 Calculating molecular descriptors [link end]
[link]video.chemcomp[d]com/watch/JyRiViCVmxGtNfbEye2tKt?second=501&autoplay=1[label]8:21 Reorganizing and customizing data views [link end]
[link]video.chemcomp[d]com/watch/JyRiViCVmxGtNfbEye2tKt?second=1368&autoplay=1[label]22:48 Visualizing 3D structures in MOE [link end]
[link]video.chemcomp[d]com/watch/JyRiViCVmxGtNfbEye2tKt?second=1543&autoplay=1[label]25:43 Superposing molecules for comparison [link end]
[link]video.chemcomp[d]com/watch/JyRiViCVmxGtNfbEye2tKt?second=3044&autoplay=1[label]50:44 Rendering proteins and carbohydrates [link end]

Airdate: October 27, 2022]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40110281/4my5B0cSXn08A1Bh-06PWA.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/JyRiViCVmxGtNfbEye2tKt.html?video_id=40110281&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/TxhZO4NODTCDZvAMHK6f7w/hd.mp4?wKkdeUAAbS0wETSISY-CYMInUXiDUz9KjIYFmTmtfMCde1Tc4aOUtV61iUv1laX0TuQ0YfK1GyjoNiGrEUG6vDcWkPuAf7PZqs-lDUQG</video:content_loc><video:duration>3512</video:duration><video:tag>properties</video:tag><video:tag>Database Import</video:tag><video:tag>SDF</video:tag><video:tag>CSV</video:tag><video:tag>databases</video:tag><video:tag>2D depictions</video:tag><video:tag>3D depictions</video:tag><video:tag>Database Viewer</video:tag><video:tag>carbohydrate SNFG display</video:tag><video:tag>DBV</video:tag><video:tag>rendering</video:tag><video:tag>Database Browser</video:tag><video:tag>Database Viewer Field Coloring</video:tag><video:tag>data plots</video:tag><video:tag>color gradients</video:tag><video:tag>coloring rules</video:tag><video:tag>colour gradients</video:tag><video:tag>colouring rules</video:tag><video:tag>data plotting</video:tag><video:tag>graphics</video:tag><video:tag>images</video:tag><video:tag>data analysis</video:tag><video:tag>picture</video:tag><video:tag>MDB</video:tag><video:tag>Wash</video:tag><video:tag>display</video:tag><video:tag>Calculate Descriptors</video:tag><video:tag>data precision</video:tag><video:tag>Molecule Name</video:tag><video:tag>Field Histograms</video:tag><video:tag>Data Plots</video:tag><video:tag>Send to MOE</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/KAfWEisCNjgwPhvARjbjLe</loc><video:video><video:title>Probing the Psychedelic Structure-Activity Space</video:title><video:description><![CDATA[Psychedelic compounds are powerful substances that alter cognitive and sensory functions. Psilocybin (magic mushrooms), mescaline (peyote cactus) and Lysergic acid diethylamide (LSD) are tryptamine- and phenethylamine-based classical psychedelic compounds which primarily act as agonists and partial agonists against the serotonin 5-HT2A receptors. The overall hallucinogenic properties of psychedelic compounds are highly sensitive to structural features of the compounds and subject to cross-reactivity with monoaminergic receptors. To probe the SAR space of serotonergic hallucinogens, we have applied matched molecular pairs analysis in conjunction with conformational analysis to determine key pharmacophoric elements that contribute to agonist/partial agonist behavior.

Airdate: October 25, 2023]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40549680/ZlcxW5iuiEojT_usQ0vSjw.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/KAfWEisCNjgwPhvARjbjLe.html?video_id=40549680&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/FX7TsgQTw1drTTIWcpTrGw/hd.mp4?p0avRyB7A1sDqMXA0GO9dj3fAfeP5Yv7JhZuv5sjgu2cnm-UCj_4I0l8zH_-3_az7uHuyUK5gkN3tvGQPTt5V1Y7gPOtfVGay6pXkxmg</video:content_loc><video:duration>2525</video:duration><video:tag>Docking</video:tag><video:tag>SAR</video:tag><video:tag>Psychedelics</video:tag><video:tag>Ligand-Based Design</video:tag><video:tag>SAR Analysis</video:tag><video:tag>Pharmacophores</video:tag><video:tag>Structure-based Drug Design</video:tag><video:tag>Virtual screening</video:tag><video:tag>webinar</video:tag><video:tag>structure-activity relationship</video:tag><video:tag>psychedelic drugs</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/KJXpfRBD7iQzVaugSniW9M</loc><video:video><video:title>CLE: An Interactive Web-Based Combinatorial Library Enumerator</video:title><video:description><![CDATA[This video covers the Web-Based Combinatorial Library Enumerator in MOE.

[link]video.chemcomp[d]com/watch/KJXpfRBD7iQzVaugSniW9M?second=29&autoplay=1[label]0:29 Launching the CLE[link end]
[link]video.chemcomp[d]com/watch/KJXpfRBD7iQzVaugSniW9M?second=40&autoplay=1[label]0:40 Browsing existing reactions[link end]
[link]video.chemcomp[d]com/watch/KJXpfRBD7iQzVaugSniW9M?second=80&autoplay=1[label]1:20 Loading a quinazoline dione scaffold[link end]
[link]video.chemcomp[d]com/watch/KJXpfRBD7iQzVaugSniW9M?second=90&autoplay=1[label]1:30 Sketching a reaction[link end]
[link]video.chemcomp[d]com/watch/KJXpfRBD7iQzVaugSniW9M?second=138&autoplay=1[label]2:18 Specifying reagent libraries[link end]
[link]video.chemcomp[d]com/watch/KJXpfRBD7iQzVaugSniW9M?second=150&autoplay=1[label]2:30 Previewing Reagents and Products[link end]
[link]video.chemcomp[d]com/watch/KJXpfRBD7iQzVaugSniW9M?second=173&autoplay=1[label]2:53 Refining the reaction[link end]
[link]video.chemcomp[d]com/watch/KJXpfRBD7iQzVaugSniW9M?second=225&autoplay=1[label]3:45 Using the Query Annotation panel[link end]
[link]video.chemcomp[d]com/watch/KJXpfRBD7iQzVaugSniW9M?second=285&autoplay=1[label]4:45 Adding Filters[link end]
[link]video.chemcomp[d]com/watch/KJXpfRBD7iQzVaugSniW9M?second=363&autoplay=1[label]6:03 Removing reagents with undesirable chemical groups[link end]
[link]video.chemcomp[d]com/watch/KJXpfRBD7iQzVaugSniW9M?second=451&autoplay=1[label]7:27 Using the Ambiguity Filters[link end]
[link]video.chemcomp[d]com/watch/KJXpfRBD7iQzVaugSniW9M?second=510&autoplay=1[label]8:30 Performing a substructure search[link end]
[link]video.chemcomp[d]com/watchKJXpfRBD7iQzVaugSniW9M?second=584&autoplay=1[label]9:44 Exporting Reagents and Products[link end]
[link]video.chemcomp[d]com/watch/KJXpfRBD7iQzVaugSniW9M?second=620&autoplay=1[label]10:20 Multi-component combinatorial reactions[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39491152/usv08YsMuXSDIDSz5COnTA.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/KJXpfRBD7iQzVaugSniW9M.html?video_id=39491152&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/qPs1KrG9JMgP55ls-VT_KQ/hd.mp4?Z5iwZFVdO5quPJfM23QsYuCG_hYTnLRP6Y6kmnyGd4lkJ2VYf9LTyJmOXWK-b-BNCJGVJDGHnAExlxH3f780U1I46tb5ysb6uI5hhQiA</video:content_loc><video:duration>833</video:duration><video:tag>reagent catalogs</video:tag><video:tag>chemical reactions</video:tag><video:tag>reagents</video:tag><video:tag>combinatorial library</video:tag><video:tag>combinatorial enumeration</video:tag><video:tag>analogs</video:tag><video:tag>sketcher</video:tag><video:tag>analogues</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/Kmi6vZDKVM96azQW87jBKd</loc><video:video><video:title>Ensemble Protein Properties and Liabilities Analysis</video:title><video:description><![CDATA[This video demonstrates how to calculate protein properties and assess liabilities on both a static structure and an ensemble of structures.

[link]video.chemcomp[d]com/watch/Kmi6vZDKVM96azQW87jBKd?second=41&autoplay=1[label]0:41 Calculating the protein properties for a static structure[link end]
[link]video.chemcomp[d]com/watch/Kmi6vZDKVM96azQW87jBKd?second=187&autoplay=1[label]3:07 Calculating the protein properties for an ensemble of structures[link end]
[link]video.chemcomp[d]com/watch/Kmi6vZDKVM96azQW87jBKd?second=286&autoplay=1[label]4:46 Analyzing the ensemble protein properties[link end]
]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/46143015/fDP16tafhuxgdk9lEtEWdQ.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/Kmi6vZDKVM96azQW87jBKd.html?video_id=46143015&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/noMWE5CdNfhepammQEryLg/hd.mp4?n-4dNrCDhUcKnfEL-eGjK7gF84yqEGx1FdmEAVLZqqA-xBimZzwmmmU8ni7yhYEIb_DfdOhJqclDuIzgn0U8NRASkh-Zk-E046EqarIB</video:content_loc><video:duration>468</video:duration><video:tag>solubility</video:tag><video:tag>stability</video:tag><video:tag>pH</video:tag><video:tag>viscosity</video:tag><video:tag>protein properties</video:tag><video:tag>ensemble average</video:tag><video:tag>deamidation</video:tag><video:tag>molecular descriptors</video:tag><video:tag>structural analysis</video:tag><video:tag>solvent exposure</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/KpUci4gFpDdBPjPA7u3fd3</loc><video:video><video:title>Modeling Targeted Protein Degradation via Bifunctional Degraders and Molecular Glues</video:title><video:description><![CDATA[In recent years, targeted protein degradation has emerged as a new modality to control protein levels in vivo. Both heterobifunctional and molecular glues can be developed to selectively and catalytically target a protein-of-interest for degradation. Despite the many advantages of these approaches, numerous challenges still exist in the development of degraders, particularly concerning the rational design of efficacious molecules. This talk will explore the most promising methodologies we have developed to evaluate putative degrader designs. Recent case studies will be presented, demonstrating in particular the utility of these approaches on larger-scale degrader investigations. Particular focus will be given to the quality of the predictions as a function of available input knowledge, such as using hydrogen-deuterium exchange (HDX) data to inform protein-protein interface prediction and, ultimately, ternary complex geometry.
]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40549683/tyTjVYrp3IJLfugc4QkVjQ.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/KpUci4gFpDdBPjPA7u3fd3.html?video_id=40549683&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/56uEw5BXGCYaYqu3QjcgoA/hd.mp4?X0vtvFlqCCsSLT504gTvdwyNttcCpHPxduWpHLe6AimJqiXlTO7Q0GC_e2CTO4331IZxK9Xyo9YP0Ysi4_f-VYuwd3soRlAi0x64DzAO</video:content_loc><video:duration>3199</video:duration><video:tag>protein-protein interactions</video:tag><video:tag>Heterobifunctional Degraders</video:tag><video:tag>Ternary Complexes</video:tag><video:tag>Targeted Protein Degradation</video:tag><video:tag>Molecular Glues</video:tag><video:tag>Method 4B</video:tag><video:tag>Protein-Protein Docking</video:tag><video:tag>Bifunctionals</video:tag><video:tag>PROTACs</video:tag><video:tag>protein docking</video:tag><video:tag>computational biology</video:tag><video:tag>webinar</video:tag><video:tag>hydrogen deuterium exchange</video:tag><video:tag>scoring methods</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/L7XGTNkDnLPDdpv4eoUrqa</loc><video:video><video:title>How to Build an Fv model from sequence using the Antibody Modeler</video:title><video:description><![CDATA[This video shows how to generate a 3D structural model directly from sequence using the MOE Antibody Modeler. 

[link]video.chemcomp[d]com/watch/L7XGTNkDnLPDdpv4eoUrqa?second=30&autoplay=1[label]0:30 Loading a sequence[link end]
[link]video.chemcomp[d]com/watch/L7XGTNkDnLPDdpv4eoUrqa?second=60&autoplay=1[label]1:00 Adjusting the Sequence Editor display[link end]
[link]video.chemcomp[d]com/watch/L7XGTNkDnLPDdpv4eoUrqa?second=83&autoplay=1[label]1:23 Annotating the sequence[link end]
[link]video.chemcomp[d]com/watch/L7XGTNkDnLPDdpv4eoUrqa?second=130&autoplay=1[label]2:10 Running the Antibody Modeler[link end]
[link]video.chemcomp[d]com/watch/L7XGTNkDnLPDdpv4eoUrqa?second=200&autoplay=1[label]3:20 The Antibody Modeling process[link end]
[link]video.chemcomp[d]com/watch/L7XGTNkDnLPDdpv4eoUrqa?second=280&autoplay=1[label]4:40 Inspecting models written to the Database Viewer[link end]
[link]video.chemcomp[d]com/watch/L7XGTNkDnLPDdpv4eoUrqa?second=310&autoplay=1[label]5:10 Inspecting the model in the main MOE window[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39492520/MM4IPU_aKP_iPhOsq8cW5g.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/L7XGTNkDnLPDdpv4eoUrqa.html?video_id=39492520&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/CjMQ-uPAUIb5C0WuPDj0Hg/hd.mp4?yXunwBYKyiK34IrvLaMqOmkhbE8lnxotaVCIOvaVujLv_4uPIMcfPj9UF7jE7NTybiiWYLRYIN9f2l8MbUuQHdDHBn_zqD3BCsAp9wHP</video:content_loc><video:duration>381</video:duration><video:tag>Fv</video:tag><video:tag>Antibody Modeler</video:tag><video:tag>antibody modeling</video:tag><video:tag>antibodies</video:tag><video:tag>Fab</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/LPE4fGMANxfZxerMPcM5Gg</loc><video:video><video:title>Interactive Structure-Based Peptide Optimization</video:title><video:description><![CDATA[This video covers MOE applications for interactive structure-based design, including active site visualization, protein-peptide contact analysis and peptide optimization in the receptor pocket. 

[link]video.chemcomp[d]com/watch/LPE4fGMANxfZxerMPcM5Gg?second=27&autoplay=1[label]0:27 Loading a PDB complex[link end]
[link]video.chemcomp[d]com/watch/LPE4fGMANxfZxerMPcM5Gg?second=90&autoplay=1[label]1:30 Structure preparation with QuickPrep[link end]
[link]video.chemcomp[d]com/watch/LPE4fGMANxfZxerMPcM5Gg?second=210&autoplay=1[label]3:30 System setup via the System Manager[link end]
[link]video.chemcomp[d]com/watch/LPE4fGMANxfZxerMPcM5Gg?second=270&autoplay=1[label]4:30 Protein-Peptide interaction analysis[link end]
[link]video.chemcomp[d]com/watch/LPE4fGMANxfZxerMPcM5Gg?second=440&autoplay=1[label]7:20 Binding pocket analysis using Surfaces and Maps[link end]
[link]video.chemcomp[d]com/watch/LPE4fGMANxfZxerMPcM5Gg?second=873&autoplay=1[label]14:33 Displaying Peptide Properties[link end]
[link]video.chemcomp[d]com/watch/LPE4fGMANxfZxerMPcM5Gg?second=940&autoplay=1[label]15:40 Optimizing peptide design using the Protein Builder[link end]
[link]video.chemcomp[d]com/watch/LPE4fGMANxfZxerMPcM5Gg?second=1057&autoplay=1[label]17:37 Adjusting placement of sidechains[link end]
[link]video.chemcomp[d]com/watch/LPE4fGMANxfZxerMPcM5Gg?second=1140&autoplay=1[label]19:28 Comparing the optimized peptide to the original co-crystal peptide[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39493244/G0ypiTC0ZqGYhwsXCS8RcA.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/LPE4fGMANxfZxerMPcM5Gg.html?video_id=39493244&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/dZdT4jJR-wKr6VCNoxqztQ/hd.mp4?JDYKhR8BPMiGwbL9jKCssXSscNnKi9s-9dzJ47rYYsCXFjbEmdFdM406VVR_HFcpwAov-KhkaKy6SLCd04-QKnQ3eapzLQr6po4QJJPl</video:content_loc><video:duration>1247</video:duration><video:tag>Ligand Interactions</video:tag><video:tag>Contacts</video:tag><video:tag>Protein Properties</video:tag><video:tag>Protein Builder</video:tag><video:tag>mutate</video:tag><video:tag>mutations</video:tag><video:tag>optimize</video:tag><video:tag>electrostatic maps</video:tag><video:tag>peptide optimization</video:tag><video:tag>Peptide-Protein</video:tag><video:tag>Protein-Peptide</video:tag><video:tag>peptide design</video:tag><video:tag>Peptide Properties</video:tag><video:tag>peptide interactions</video:tag><video:tag>Ligand Properties</video:tag><video:tag>Surfaces and Maps</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/MEVPLM2MWLYe8AxVTYrjM5</loc><video:video><video:title>Speeding up calculations with Parallel Processing</video:title><video:description><![CDATA[This video shows how to speed up modeling calculations by leveraging additional processor cores.

[link]video.chemcomp[d]com/watch/MEVPLM2MWLYe8AxVTYrjM5?second=50&autoplay=1[label]0:50 Parallel processing when using the graphical MOE interface[link end]
[link]video.chemcomp[d]com/watch/MEVPLM2MWLYe8AxVTYrjM5?second=230&autoplay=1[label]3:50 Applications in MOE that benefit from parallel processing[link end]
[link]video.chemcomp[d]com/watch/MEVPLM2MWLYe8AxVTYrjM5?second=240&autoplay=1[label]4:00 Parallel processing when using MOE batch calculations[link end]
]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/42589782/eypYsrgPI3o2svHgtk2orw.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/MEVPLM2MWLYe8AxVTYrjM5.html?video_id=42817232&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/5jZn-fTll9seunfhXTk6YQ/hd.mp4?ZUKCLrJBNuecv7u6XYB9qWd0KlFd3bofZjwXNV4mbexPm3LmDqKwn7Zr9kzoD4NQSJT4Hnb-nSasXL9oLR3aJ4tPFJZM80ZePLhe5xhZ</video:content_loc><video:duration>377</video:duration><video:tag>parallel processing</video:tag><video:tag>MOEweb</video:tag><video:tag>batch calculations</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/MfQMdvjSFikYTbJSb1bA4G</loc><video:video><video:title>Molecular Visualization and Publication-Quality Graphics in MOE</video:title><video:description><![CDATA[This webinar covers the advanced graphics capabilities of MOE. Topics include how to render molecular objects and surfaces, display property maps and grid, adjust the lighting, backgrounds and visual effects of an image, and how to produce publication-quality image files. Advanced topics include exporting to 3D printers and other embedded 3D file formats. 

[link]video.chemcomp[d]com/watch/MfQMdvjSFikYTbJSb1bA4G?second=64&autoplay=1[label]1:04 Exploring molecular rendering techniques [link end]
[link]video.chemcomp[d]com/watch/MfQMdvjSFikYTbJSb1bA4G?second=311&autoplay=1[label]5:11 Customizing visual themes and styles [link end]
[link]video.chemcomp[d]com/watch/MfQMdvjSFikYTbJSb1bA4G?second=620&autoplay=1[label]10:20 Analyzing ligand-receptor interactions [link end]
[link]video.chemcomp[d]com/watch/MfQMdvjSFikYTbJSb1bA4G?second=1021&autoplay=1[label]17:01 Creating publication quality images [link end]
[link]video.chemcomp[d]com/watch/MfQMdvjSFikYTbJSb1bA4G?second=1725&autoplay=1[label]28:45 Adding annotations and labels [link end]
[link]video.chemcomp[d]com/watch/MfQMdvjSFikYTbJSb1bA4G?second=2502&autoplay=1[label]41:42 Creating 2D ligand interaction diagrams [link end]
[link]video.chemcomp[d]com/watch/MfQMdvjSFikYTbJSb1bA4GY?second=2747&autoplay=1[label]45:47 Customizing surfaces and electron density [link end]

Airdate: April 21, 2022]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40109901/MFTGPdKdoELeoYCNQbcfxQ.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/MfQMdvjSFikYTbJSb1bA4G.html?video_id=40109901&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/xEk18qb9hjQfmf094Ca9kQ/hd.mp4?j2k_EzEvif8-uXC7FJ_P7xTBCdQ2RiTH05CS8fozfQ5MtfqaJpxQOdlP07RYwd2X0BXiHg08sZyj6NthwilOVkCChm2Jcf3I0GgPsDb5</video:content_loc><video:duration>3477</video:duration><video:tag>rendering</video:tag><video:tag>graphics</video:tag><video:tag>display</video:tag><video:tag>ribbons</video:tag><video:tag>publications</video:tag><video:tag>visualize</video:tag><video:tag>surfaces and maps</video:tag><video:tag>visualization</video:tag><video:tag>visualisation</video:tag><video:tag>3D printers</video:tag><video:tag>objects</video:tag><video:tag>visual effects</video:tag><video:tag>visualise</video:tag><video:tag>3D printing</video:tag><video:tag>materials</video:tag><video:tag>colors</video:tag><video:tag>lighting</video:tag><video:tag>colours</video:tag><video:tag>backgrounds</video:tag><video:tag>file formats</video:tag><video:tag>transparency</video:tag><video:tag>presentations</video:tag><video:tag>Visualization Setup</video:tag><video:tag>transparent</video:tag><video:tag>exporting</video:tag><video:tag>Ligands Interactions</video:tag><video:tag>fog</video:tag><video:tag>zclipping</video:tag><video:tag>Mouse Reference Panel</video:tag><video:tag>zclip</video:tag><video:tag>z-clip</video:tag><video:tag>anti-alias</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/N8fufHcUK8qiu2qgVT74FU</loc><video:video><video:title>Reverse Fingerprints (II): Fingerprints to Pharmacophore Queries</video:title><video:description><![CDATA[Different reverse fingerprints can be combined to produce a more robust identification of important molecular motifs. This webinar covers the basics of combining fingerprints using consensus model theory, and demonstrates its application to motif detection and pharmacophore query generation.

Airdate: November 11, 2020

[link]video.chemcomp[d]com/watch/N8fufHcUK8qiu2qgVT74FU?second=61&autoplay=1[label]1:01 Review of Reverse Fingerprint Models [link end]
[link]video.chemcomp[d]com/watch/N8fufHcUK8qiu2qgVT74FU?second=375&autoplay=1[label]6:15 Consensus Modeling in Drug Discovery [link end]                                                                    
[link]video.chemcomp[d]com/watch/N8fufHcUK8qiu2qgVT74FU?second=602&autoplay=1[label]10:02 Combining Fingerprints for Enhanced Predictions [link end]
[link]video.chemcomp[d]com/watch/N8fufHcUK8qiu2qgVT74FU?second=1258&autoplay=1[label]20:58 Pharmacophore Generation from Fingerprint Models [link end]
[link]video.chemcomp[d]com/watch/N8fufHcUK8qiu2qgVT74FU?second=1967&autoplay=1[label]32:47 Activity Scanning and Model Evaluation [link end]
]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40550075/_2aPnTsU1tZQkppCnUaSSg.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/N8fufHcUK8qiu2qgVT74FU.html?video_id=40550075&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/s5v7QksV6iumIUXo6LRsDg/hd.mp4?7uyq9COHUirzO9rumZHQoJ_R-CODQdOGh3BwTqwFxESgnNAUk0BfhSWgetFfvCPVk1vYgpR6gxek8Ww9KK9z762ll0DXGx6kNTBnOCDA</video:content_loc><video:duration>2419</video:duration><video:tag>Ligand-Based Design</video:tag><video:tag>Virtual screening</video:tag><video:tag>Molecular Fingerprints</video:tag><video:tag>Pharmacophore searching</video:tag><video:tag>pharmacophore queries</video:tag><video:tag>molecular modeling</video:tag><video:tag>webinar</video:tag><video:tag>drug discovery</video:tag><video:tag>consensus modeling</video:tag><video:tag>activity scanning</video:tag><video:tag>computational chemistry</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/N9MXH9HbpTnENUWUswcxDE</loc><video:video><video:title>Solvent Analysis for Lead Optimization</video:title><video:description><![CDATA[The investigation of water molecule placements, both real and potential, around a protein-ligand complex can provide possible routes for enhancing ligand affinity. For example, calculations using the 3D-RISM method on a crystallographically determined complex enable the identification of water molecules whose displacement by a modified ligand may enhance binding. The theory behind the method, its application, and validation is presented. 

Airdate: October 13, 2020]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40110722/lzo2TND1OgyMr96Gts5aYg.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/N9MXH9HbpTnENUWUswcxDE.html?video_id=40110722&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/DCtoIXSeuQPvCl3YdHb2-A/hd.mp4?tZplshv5CcYRVSIk4X0o4wRCZmBxMF9GrgQf2VRdrvScPuvziQF8YfHzoODmTqcjpP6i5pY7TQF4MPqnXV1q05BavRDTTzfcGDvjOpPu</video:content_loc><video:duration>2795</video:duration><video:tag>Water Placement</video:tag><video:tag>3D-RISM</video:tag><video:tag>Water Prediction</video:tag><video:tag>Solvent Analysis</video:tag><video:tag>Lead Optimization</video:tag><video:tag>Solvation</video:tag><video:tag>Displacable Waters</video:tag><video:tag>Watermap</video:tag><video:tag>webinar</video:tag><video:tag>computational chemistry</video:tag><video:tag>protein data bank</video:tag><video:tag>hydrogen density</video:tag><video:tag>protein-ligand interaction</video:tag><video:tag>3D RISM</video:tag><video:tag>water localization</video:tag><video:tag>ligand efficiency</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/NfAvVkmPdoFUQ4QxVA6PNq</loc><video:video><video:title>Preparing a raw PDB file containing a Protein-Protein complex</video:title><video:description><![CDATA[This video shows how to prepare a raw PDB file containing a Protein-Protein complex (no small molecules present) for use in MOE for tasks such as interactive analysis or Docking.

[link]video.chemcomp[d]com/watch/NfAvVkmPdoFUQ4QxVA6PNq?second=40&autoplay=1[label]0:40 Loading a PDB complex[link end]
[link]video.chemcomp[d]com/watch/NfAvVkmPdoFUQ4QxVA6PNq?second=115&autoplay=1[label]1:55 Structure preparation with QuickPrep[link end]
[link]video.chemcomp[d]com/watch/NfAvVkmPdoFUQ4QxVA6PNq?second=125&autoplay=1[label]2:05 Adjusting Quick Prep settings for a protein-protein complex[link end]
[link]video.chemcomp[d]com/watch/NfAvVkmPdoFUQ4QxVA6PNq?second=140&autoplay=1[label]2:20 Review of Quick Prep steps[link end]
[link]video.chemcomp[d]com/watch/NfAvVkmPdoFUQ4QxVA6PNq?second=285&autoplay=1[label]4:45 Inspecting atom sets corrected during Quick Prep[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39492965/j2fbUet9qifI3TiJ51eskg.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/NfAvVkmPdoFUQ4QxVA6PNq.html?video_id=39492965&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/_OHOQ3I1TEdgx-w0pngrkA/hd.mp4?zrNPGj-jLRzpG53gXn8-aiOIgZ7uuDgtknrMzHWy-xXMnRWvi8Qaze1sTacQ1NzvoTATeuyGtJclnVzqT43ui10fPwjBB2J3BnAfDnww</video:content_loc><video:duration>319</video:duration><video:tag>QuickPrep</video:tag><video:tag>PDB</video:tag><video:tag>structure preparation</video:tag><video:tag>prepare</video:tag><video:tag>protein-protein complex</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/PN2EcUydpKUZH9v3F62Fst</loc><video:video><video:title>🆕 Building polymers using the Polymer Builder</video:title><video:description><![CDATA[This video shows how to build a polymer from scratch using monomeric repeat units.

[link]video.chemcomp[d]com/watch/PN2EcUydpKUZH9v3F62Fst?second=20&autoplay=1[label]0:20 Building a monomeric repeat unit [link end]
[link]video.chemcomp[d]com/watch/PN2EcUydpKUZH9v3F62Fst?second=95&autoplay=1[label]1:35 Defining the repeat unit head and tail attachment points [link end]
[link]video.chemcomp[d]com/watch/PN2EcUydpKUZH9v3F62Fst?second=142&autoplay=1[label]2:22 Using the Polymer Builder to build a homopolymer [link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/47919958/3B3XneY97w3AsFQD16FiNA.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/PN2EcUydpKUZH9v3F62Fst.html?video_id=47919958&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/cxSm4xnsHQWpW6poFav3Cw/hd.mp4?HZoAKjcL_4xJcLIxrArlf901p_cdfnhmJnl-szHx6gv3S4dR_Z1hw2hnPFoDnKFJelYnjq3ENCEwG1brHiOTCdGvJ0iXybgZX41Y3eW_</video:content_loc><video:duration>275</video:duration><video:tag>Small Molecule Builder</video:tag><video:tag>MOE</video:tag><video:tag>Polymer Builder</video:tag><video:tag>Polymer</video:tag><video:tag>multiplicity</video:tag><video:tag>toxicity</video:tag><video:tag>Homopolymer</video:tag><video:tag>monomers</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/QTwHtDiaWeqk33CTPDoYqk</loc><video:video><video:title>Computing molecular properties for a database of small molecules using Calculate Descriptors</video:title><video:description><![CDATA[This video shows how to compute molecular properties for a database of molecules for tasks such as filtering, building QSAR models or in the case of proteins, developability analysis. 

[link]video.chemcomp[d]com/watch/QTwHtDiaWeqk33CTPDoYqk?second=95&autoplay=1[label]1:35 Preparing a database prior to calculating descriptors[link end]
[link]video.chemcomp[d]com/watch/QTwHtDiaWeqk33CTPDoYqk?second=148&autoplay=1[label]2:28 Selecting descriptors using the filter textbox[link end]
[link]video.chemcomp[d]com/watch/QTwHtDiaWeqk33CTPDoYqk?second=207&autoplay=1[label]3:27 Calculating the selected descriptors[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40102048/KEjf2yol5Tetyp1ya0xBYw.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/QTwHtDiaWeqk33CTPDoYqk.html?video_id=40102048&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/06F0l389fJsXKv-g-epfcA/hd.mp4?Yk9_lzcCn9GaBL2zikEPKNy_SplzyLTbE-gtcNBoTG1xqjvP3k3UFibV1DKuwNflsOEtIl_wN605uaAYMOju8pnTPDZL8C-09I3BX_8l</video:content_loc><video:duration>258</video:duration><video:tag>property</video:tag><video:tag>Descriptors</video:tag><video:tag>molecular properties</video:tag><video:tag>physical properties</video:tag><video:tag>database</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/REZRShJWUNru81ryxW8c52</loc><video:video><video:title>Structure-Based Charge Calculations for Predicting Properties and Profiling Antibody Therapeutics</video:title><video:description><![CDATA[In this work, we present a method for modeling antibodies and performing pH-dependent conformational sampling, which can enhance property calculations. Structure-based charge descriptors are evaluated for their predictive performance on recently published antibody pI, viscosity, and clearance data. From this, we devised four rules for therapeutic antibody profiling which address developability issues arising from hydrophobicity and charged-based solution behavior, PK, and the ability to enrich for those that are approved by the U.S. Food and Drug Administration. Differences in strategy for optimizing the solution behavior of human IgG1 antibodies versus the IgG2 and IgG4 isotypes and the impact of pH alterations in formulation are discussed.

Airdate: December 14, 2022]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40549784/FAb1E-N_LjVZSRY-vfbX3A.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/REZRShJWUNru81ryxW8c52.html?video_id=40549784&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/768rU6hPyVCTqvuLw9dVyA/hd.mp4?Fg2Aj9PW4N75updZeqt0xWZnA8HLE7d72lwP9wew6NZd9cmjQZ-npr2xJ7XuFbRXnxe7Nwtxux-YW0BiS_IluDyU0KcwwQIwCLSEnPz9</video:content_loc><video:duration>2154</video:duration><video:tag>hydrophobicity</video:tag><video:tag>developability</video:tag><video:tag>pI isoelectric point</video:tag><video:tag>Antibody modeling modeler validation</video:tag><video:tag>charge</video:tag><video:tag>tap rule</video:tag><video:tag>viscosity</video:tag><video:tag>protein modeling</video:tag><video:tag>webinar</video:tag><video:tag>fv</video:tag><video:tag>antibody discovery</video:tag><video:tag>charge calculations</video:tag><video:tag>therapeutic profiling</video:tag><video:tag>poly specificity</video:tag><video:tag>pharmacokinetics</video:tag><video:tag>therapeutic antibodies</video:tag><video:tag>antibody clearance</video:tag><video:tag>PSR</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/RamuDvR9u5C9BxiEyYyAvq</loc><video:video><video:title>LowModeMD: Conformational Search of Macrocycles and Protein Loops</video:title><video:description><![CDATA[We present a method for conformational search of complex molecular systems such as macrocycles and protein loops. The method is based on perturbing an existing conformation along a molecular dynamics trajectory using initial atomic velocities with kinetic energy concentrated on the low-frequency vibrational modes, followed by energy minimization. A novel Chebyshev polynomial filter is used to heavily dampen the high-frequency components of a randomly generated Maxwell−Boltzmann velocity vector. The method is very efficient, even for large systems; it is straightforward to implement and requires only standard force-field energy and gradient evaluations. The results of several computational experiments suggest that the method is capable of efficiently sampling low-strain energy conformations of complex systems with nontrivial non-bonded interaction networks.

Airdate: February 11, 2021]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40112875/JTm8fm0A8EP8ulY8BUiWsA.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/RamuDvR9u5C9BxiEyYyAvq.html?video_id=40112875&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/xqjtRrOgv-KiFI4obBxlxA/hd.mp4?t2sxzph2kR-K_qIta0Beu2V8_zySeWvdPW7sBIvWrYdPuloXZGgUiT3CDJ5l4j0FuQaHQzGj0Vfdg73M5pokeIJcjrOVKqtI7XXJ_oEz</video:content_loc><video:duration>2894</video:duration><video:tag>LowModeMD</video:tag><video:tag>macrocycles</video:tag><video:tag>conformational search</video:tag><video:tag>Conformational Search</video:tag><video:tag>LowMode</video:tag><video:tag>Macrocycles</video:tag><video:tag>Molecular Dynamics</video:tag><video:tag>Loop Modeling</video:tag><video:tag>Peptide Modeling</video:tag><video:tag>Born</video:tag><video:tag>webinar</video:tag><video:tag>protein loops</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/SNWC6pttWo3nahYSxHNroD</loc><video:video><video:title>Protein-Protein Docking and Epitope Analysis</video:title><video:description><![CDATA[This video shows how to dock two proteins, protein to peptide or peptide to RNA, before identifying interacting residues and detailing the type of interaction. 

[link]video.chemcomp[d]com/watch/SNWC6pttWo3nahYSxHNroD?second=80&autoplay=1[label]1:20 Setting up the unified Dock panel[link end]
[link]video.chemcomp[d]com/watch/SNWC6pttWo3nahYSxHNroD?second=210&autoplay=1[label]3:30 Quantitative analysis using the Database Viewer[link end]
[link]video.chemcomp[d]com/watch/SNWC6pttWo3nahYSxHNroD?second=273&autoplay=1[label]4:33 Qualitative analysis using the Database Browser[link end]
[link]video.chemcomp[d]com/watch/SNWC6pttWo3nahYSxHNroD?second=320&autoplay=1[label]5:20 Identifying epitopes with Epitope Analysis[link end]
[link]video.chemcomp[d]com/watch/SNWC6pttWo3nahYSxHNroD?second=402&autoplay=1[label]6:42 Visualizing epitopes and clustered poses in the MOE window[link end]
[link]video.chemcomp[d]com/watch/SNWC6pttWo3nahYSxHNroD?second=442&autoplay=1[label]7:22 Identifying the frequency and detail of interactions with PLIF[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/46056760/2sqXpGqzdC7qJgrE-rS0Yg.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/SNWC6pttWo3nahYSxHNroD.html?video_id=46079308&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/azhBq9OUPyBpF_KDXlmJZw/hd.mp4?L0X-2JL5yJ_HSOS1-6fAouAIl0jLWTRCRji8KTKdTDypKwog-XO4oZFbqbGhsF8u-g4mT0GhNexy-XA_nLEJ23WlizjjQzeOwP4YBa_Z</video:content_loc><video:duration>572</video:duration><video:tag>structure-based drug design</video:tag><video:tag>interaction analysis</video:tag><video:tag>druggable sites</video:tag><video:tag>epitope mapping</video:tag><video:tag>computational biology</video:tag><video:tag>SBDD</video:tag><video:tag>protein-protein docking</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/SvymyfYNtf9Bet5bTLDy1F</loc><video:video><video:title>Template-Guided Docking of Small Molecules to Explore R-Group Substitutions</video:title><video:description><![CDATA[A common strategy for optimizing the properties of a small-molecule lead compound is systematically vary the R-groups attached to the central scaffold of the lead compound. This can lead to a large number of analogues that would be time consuming to synthesize and test. Virtual docking can help narrow down the set of analogues by determining which can dock to the receptor pocket with the same binding mode as the lead compound and not incur significant clash with the receptor. Additional interactions with the receptor can also be detected. This webinar focuses on template-guided docking, a docking method which is particularly useful when probing the effects of R-groups on a set of analogues which exhibit the same binding mode. The webinar demonstrates the full template-guided docking workflow; determining common scaffolds of known binders, finding suitable receptor structures for docking, setting up the template-guided docking run and analyzing the docked poses for promising analogues. 

Airdate: February 10, 2022]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40111319/j9iKhKWvjBp0kKwA12QicA.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/SvymyfYNtf9Bet5bTLDy1F.html?video_id=40111319&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/ho0Ldc1VP_J4tbMVxl9-zQ/hd.mp4?qmpSbCJtWhEePei-Iatw_eJ8XKmusPk9g9Y5E_An0PxonFPQ90OqbExfhNMKtKdnhBVpqfZ5xHSPyTlv6FfngCpkRKkGtObRlCj_FtMT</video:content_loc><video:duration>3050</video:duration><video:tag>docking</video:tag><video:tag>Docking</video:tag><video:tag>Pharmacophore</video:tag><video:tag>template-guided</video:tag><video:tag>SAR</video:tag><video:tag>MOEsaic</video:tag><video:tag>Affinity Scoring</video:tag><video:tag>smarts</video:tag><video:tag>Rgroup exploration</video:tag><video:tag>virtual screen</video:tag><video:tag>Template guided docking</video:tag><video:tag>EGFR</video:tag><video:tag>HTS</video:tag><video:tag>Kinase</video:tag><video:tag>Sketcher</video:tag><video:tag>Protein Families</video:tag><video:tag>webinar</video:tag><video:tag>high throughput virtual screening</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/SxGdojMqWUG2EMYQ3awStQ</loc><video:video><video:title>Building molecules using the Small Molecule Builder</video:title><video:description><![CDATA[This video shows how to build a small molecule from scratch; modifying atoms and bond orders, controlling dihedral angles, stereochemistry, and tautomeric states.  

[link]video.chemcomp[d]com/watch/SxGdojMqWUG2EMYQ3awStQ?second=47&autoplay=1[label]0:47 Generating a molecule from SMILES or ID[link end]
[link]video.chemcomp[d]com/watch/SxGdojMqWUG2EMYQ3awStQ?second=70&autoplay=1[label]1:10 Building a molecule from scratch[link end]
[link]video.chemcomp[d]com/watch/SxGdojMqWUG2EMYQ3awStQ?second=85&autoplay=1[label]1:25 Building a fused ring[link end]
[link]video.chemcomp[d]com/watch/SxGdojMqWUG2EMYQ3awStQ?second=100&autoplay=1[label]1:40 Substitution based editing of atom types[link end]
[link]video.chemcomp[d]com/watch/SxGdojMqWUG2EMYQ3awStQ?second=135&autoplay=1[label]2:15 Substitution based editing of bond orders[link end]
[link]video.chemcomp[d]com/watch/SxGdojMqWUG2EMYQ3awStQ?second=196&autoplay=1[label]3:16 Selecting alternate tautomeric states[link end]
[link]video.chemcomp[d]com/watch/SxGdojMqWUG2EMYQ3awStQ?second=222&autoplay=1[label]3:42 Setting stereochemistry constraints[link end]
[link]video.chemcomp[d]com/watch/SxGdojMqWUG2EMYQ3awStQ?second=294&autoplay=1[label]4:54 Adjusting dihedral angles[link end]
[link]video.chemcomp[d]com/watch/SxGdojMqWUG2EMYQ3awStQ?second=308&autoplay=1[label]5:08 Setting ionization states of atoms[link end]
[link]video.chemcomp[d]com/watch/SxGdojMqWUG2EMYQ3awStQ?second=325&autoplay=1[label]5:25 Performing an energy minimization[link end]
]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/41118533/xT4-RLlOlanZ-1IL3YLMvg.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/SxGdojMqWUG2EMYQ3awStQ.html?video_id=41118533&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/bTMc8iv_B2jsnQY5F2jLMw/hd.mp4?UVl43MAstW7g8NZKesLwmr3_lvdAqZpkLeRWdjsmMkWWRLMcULW4tCLgaoKyrEgowRUddrO1Wn6gp6U2QqH0O0W09AliayuJ9BER24H5</video:content_loc><video:duration>359</video:duration><video:tag>protonation states</video:tag><video:tag>Small Molecule Builder</video:tag><video:tag>stereochemistry</video:tag><video:tag>stereocenter</video:tag><video:tag>protomers</video:tag><video:tag>SMILES</video:tag><video:tag>tautomers</video:tag><video:tag>chirality</video:tag><video:tag>ionization states</video:tag><video:tag>small molecule builder</video:tag><video:tag>molecular structure</video:tag><video:tag>didanosine</video:tag><video:tag>tautomer exploration</video:tag><video:tag>energy minimization</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/TBuZv3jhytVKynoF2bhCCS</loc><video:video><video:title>Superposing Proteins on Structural Motifs</video:title><video:description><![CDATA[This video shows how to superpose two or more proteins where there is a reasonable degree of secondary structure similarity, but sequence similarity is poor. 

[link]video.chemcomp[d]com/watch/TBuZv3jhytVKynoF2bhCCS?second=75&autoplay=1[label]1:25 Launching and customizing the Sequence Editor[link end]
[link]video.chemcomp[d]com/watch/TBuZv3jhytVKynoF2bhCCS?second=170&autoplay=1[label]2:50 Assessing similarity of two sequences using the dendrogram[link end]
[link]video.chemcomp[d]com/watch/TBuZv3jhytVKynoF2bhCCS?second=240&autoplay=1[label]4:00 Selecting residues using MOE selection language[link end]
[link]video.chemcomp[d]com/watch/TBuZv3jhytVKynoF2bhCCS?second=320&autoplay=1[label]5:20 Superposing by structure only[link end]
[link]video.chemcomp[d]com/watch/TBuZv3jhytVKynoF2bhCCS?second=380&autoplay=1[label]6:20 Exploring structural superposition options[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39493233/0cpF-Tb6nQybUpbBpwpHbQ.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/TBuZv3jhytVKynoF2bhCCS.html?video_id=39493233&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/RY7Y_zoKPvVc_vryk8x8iA/hd.mp4?cMHjfYTFkxh93cVGb30v7k0X6L1yJLe1CH0HvEsq69LbBOZecxQrntNEji4rueW57-Tf80OJrBz3y8GT3Jp9o5WfOZmcfZ0eYlKOe9nQ</video:content_loc><video:duration>486</video:duration><video:tag>alignment</video:tag><video:tag>Align/Superpose</video:tag><video:tag>align</video:tag><video:tag>superposing</video:tag><video:tag>aligning</video:tag><video:tag>superposition</video:tag><video:tag>Sequence Editor</video:tag><video:tag>superpose</video:tag><video:tag>SEQ</video:tag><video:tag>sequence similarity</video:tag><video:tag>RMSD</video:tag><video:tag>dendrogram</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/UD18coxPR9GW3NPy9eGMoU</loc><video:video><video:title>Virtual Mutagenesis: Protein Builder and Protein Design Applications</video:title><video:description><![CDATA[This video shows how to perform virtual mutations using the Protein Builder and Protein Design applications. 

[link]video.chemcomp[d]com/watch/UD18coxPR9GW3NPy9eGMoU?second=66&autoplay=1[label]1:06 Identifying sites for mutation[link end]
[link]video.chemcomp[d]com/watch/UD18coxPR9GW3NPy9eGMoU?second=148&autoplay=1[label]2:28 Virtual mutations using the Protein Builder[link end]
[link]video.chemcomp[d]com/watch/UD18coxPR9GW3NPy9eGMoU?second=270&autoplay=1[label]4:30 Virtual mutations using Protein Design[link end]

For detailed Antibody-Antigen analysis and mutation workflows, please visit https://video.chemcomp.com/watch/qqH5jfPApdecuts7YJjDh4 and https://video.chemcomp.com/watch/xBfx3DkmLV2HVrC3BB8StX.]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39491350/42eLG1oMZ6HrXa2eqC06fw.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/UD18coxPR9GW3NPy9eGMoU.html?video_id=39491350&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/Xtrrq3pnqrFc-ADYEMmsmA/hd.mp4?PuiEJtJLFJaLApFJDn_9zoJIMEKkUYCF-aojVzgTjXr5fYpsoRvKONGUBtuXV08LWjjTqz78pDlqof6FAEuGQY_llgZsV29nM3u-GptI</video:content_loc><video:duration>669</video:duration><video:tag>antibodies</video:tag><video:tag>antibody</video:tag><video:tag>Protein Builder</video:tag><video:tag>Protein Design</video:tag><video:tag>virtual mutagenesis</video:tag><video:tag>Residue Scan</video:tag><video:tag>mutate</video:tag><video:tag>protein engineering</video:tag><video:tag>affinity</video:tag><video:tag>mutations</video:tag><video:tag>stability</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/UXPJi6hq2jeUsP96epfFmt</loc><video:video><video:title>New and Enhanced Biologics Features in MOE 2024.06</video:title><video:description><![CDATA[CCG is pleased to announce the 2024 release of the Molecular Operating Environment, MOE. In this webinar, we will present new features and enhancements in MOE 2024.06 for biologics applications.

Airdate:  November 12

[link]video.chemcomp[d]com/watch/UXPJi6hq2jeUsP96epfFmt?second=41&autoplay=1[label]0:41 UI Enhancements[link end]
[link]video.chemcomp[d]com/watch/UXPJi6hq2jeUsP96epfFmt?second=88&autoplay=1[label]1:28 Capture Ideas and Visualization[link end]
[link]video.chemcomp[d]com/watch/UXPJi6hq2jeUsP96epfFmt?second=187&autoplay=1[label]3:07 Interactive Database Filtering[link end]
[link]video.chemcomp[d]com/watch/UXPJi6hq2jeUsP96epfFmt?second=305&autoplay=1[label]5:05 Improved: EHT Forcefield[link end]
[link]video.chemcomp[d]com/watch/UXPJi6hq2jeUsP96epfFmt?second=859&autoplay=1[label]14:19 New Protein Alignment Procedure[link end]
[link]video.chemcomp[d]com/watch/UXPJi6hq2jeUsP96epfFmt?second=975&autoplay=1[label]16:15 Biologics High Throughput Virtual Screening[link end]
[link]video.chemcomp[d]com/watch/UXPJi6hq2jeUsP96epfFmt?second=1060&autoplay=1[label]17:40 Demo[link end]
[link]video.chemcomp[d]com/watch/UXPJi6hq2jeUsP96epfFmt?second=1695&autoplay=1[label]28:30 Protein Docking Updates and Validation[link end]
[link]video.chemcomp[d]com/watch/UXPJi6hq2jeUsP96epfFmt?second=1971&autoplay=1[label]32:51 Protein Property and Patch Visualization[link end]
[link]video.chemcomp[d]com/watch/UXPJi6hq2jeUsP96epfFmt?second=2322&autoplay=1[label]38:42 Antibody Modeler Demo[link end]


]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/45374385/_tk3oz0OTxPKln_Wx3zXiA.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/UXPJi6hq2jeUsP96epfFmt.html?video_id=45374385&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/jvTpuCl_EsqtOiTyS0qiDg/hd.mp4?ugkbNjyYS749hf_yz0XiwT7opYPDeKekagmi370Yb03D1XpfP7ITfs3GqbCBbWWZCeNyaI-wUZJa8alWSlF935ZcuWlU6_Hje1kvNRnl</video:content_loc><video:duration>3524</video:duration><video:tag>antibody modeling</video:tag><video:tag>Biologics</video:tag><video:tag>MOE</video:tag><video:tag>Drug Discovery</video:tag><video:tag>CADD</video:tag><video:tag>Molecular Operating Environment</video:tag><video:tag>Capture Design Ideas</video:tag><video:tag>Antibody Pharmacophore Virtual Screening</video:tag><video:tag>Protein Docking Validation</video:tag><video:tag>Interactive Database Viewer Property Filter</video:tag><video:tag>Map 2D Protein Patch Differences</video:tag><video:tag>Visualize Ensemble Averages</video:tag><video:tag>2024.06</video:tag><video:tag>Protein Binding</video:tag><video:tag>RNA Structures</video:tag><video:tag>Torsion Parameters</video:tag><video:tag>Capture Tool</video:tag><video:tag>EHT Method</video:tag><video:tag>prediction accuracy</video:tag><video:tag>reproducibility</video:tag><video:tag>visualization techniques</video:tag><video:tag>protein docking</video:tag><video:tag>molecular modeling</video:tag><video:tag>webinar</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/VEBZZooArm3F9oKMvNEqvK</loc><video:video><video:title>Interactive Database Filtering</video:title><video:description><![CDATA[This video shows how to analyze, visualize, and interactively filter a database of molecules using the Filter Database application.

[link]video.chemcomp[d]com/watch/VEBZZooArm3F9oKMvNEqvK?second=51&autoplay=1[label]0:51 Accessing the Filter Database application[link end]
[link]video.chemcomp[d]com/watch/VEBZZooArm3F9oKMvNEqvK?second=90&autoplay=1[label]1:30 Analyzing for selectivity using interactive histogram sliders[link end]
[link]video.chemcomp[d]com/watch/VEBZZooArm3F9oKMvNEqvK?second=118&autoplay=1[label]1:58 Adding a categorical filter[link end]
[link]video.chemcomp[d]com/watch/VEBZZooArm3F9oKMvNEqvK?second=136&autoplay=1[label]2:16 Using descriptors to identify compounds with desirable properties[link end]
[link]video.chemcomp[d]com/watch/VEBZZooArm3F9oKMvNEqvK?second=161&autoplay=1[label]2:41 Analyzing the dataset using the multi-variable correlation plot[link end]
[link]video.chemcomp[d]com/watch/VEBZZooArm3F9oKMvNEqvK?second=223&autoplay=1[label]3:43 Creating filters from calculated descriptors[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/45798852/EeuyoS02nchZJQx5QVlnrA.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/VEBZZooArm3F9oKMvNEqvK.html?video_id=45802391&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/wn9Bui3jDygXkYmofnVVUA/hd.mp4?bdkMZV-PckPfjVwYt8mEFmYph_kl36dqTBOzBy3SZo-1SvtBbQ3Sbr9F6bmMl7pF5y6aT-tdjy4piDrbG_4pRH2UliqznrTZot1sEzoy</video:content_loc><video:duration>320</video:duration><video:tag>data analysis</video:tag><video:tag>compound filtering</video:tag><video:tag>Cox1</video:tag><video:tag>Cox2</video:tag><video:tag>interactive filtering</video:tag><video:tag>chemical properties</video:tag><video:tag>database application</video:tag><video:tag>molecular weight</video:tag><video:tag>S log P</video:tag><video:tag>chemical series</video:tag><video:tag>database filtering</video:tag><video:tag>compound selection</video:tag><video:tag>data visualization</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/VQcQprj2aGcw1rLoXhp6N2</loc><video:video><video:title>Pharmacophore-guided Biologics Virtual Screening</video:title><video:description><![CDATA[This video shows how to screen potential binding partners against a target as an ultra-fast alternative to protein-protein docking.  This can be used to screen various modalities, including proteins, antibodies, peptides, and DNA/RNA.

[link]video.chemcomp[d]com/watch/VQcQprj2aGcw1rLoXhp6N2?second=48&autoplay=1[label]0:48 Defining the “ligand” for screening [link end]
[link]video.chemcomp[d]com/watch/VQcQprj2aGcw1rLoXhp6N2?second=59&autoplay=1[label]0:59 Identifying key contacts at the protein-protein Interface using Protein Contacts [link end]
[link]video.chemcomp[d]com/watch/VQcQprj2aGcw1rLoXhp6N2?second=197&autoplay=1[label]3:07 Encoding key contacts as Pharmacophore features [link end]
[link]video.chemcomp[d]com/watch/VQcQprj2aGcw1rLoXhp6N2?second=290&autoplay=1[label]4:50 Encoding the target as an excluded volume to prevent clashes [link end]
[link]video.chemcomp[d]com/watch/VQcQprj2aGcw1rLoXhp6N2?second=312&autoplay=1[label]5:12 Searching a database to identify potential binding partners [link end]
[link]video.chemcomp[d]com/watch/VQcQprj2aGcw1rLoXhp6N2?second=373&autoplay=1[label]6:13 Inspecting hits from the Database Viewer [link end]
[link]video.chemcomp[d]com/watch/VQcQprj2aGcw1rLoXhp6N2?second=425&autoplay=1[label]7:05 Modifying the pharmacophore to make the query more specific [link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/46323273/NIaUiJiwCgHIX8jmHQGSCQ.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/VQcQprj2aGcw1rLoXhp6N2.html?video_id=46373602&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/Ywio4q51m2oQ_pPEAwnu7Q/hd.mp4?IbQTNma_d2wigmMm7Vvjd_DBKvaRFH3-rKfdgih2E00olmKIbYcwFse90IOagsgNypruXRd2y19HizMqXdl5IueEBgPC031v1-DKZ4qK</video:content_loc><video:duration>513</video:duration><video:tag>ligand interactions</video:tag><video:tag>extended Huckel theory</video:tag><video:tag>pharmacophore search</video:tag><video:tag>unusual chemistries</video:tag><video:tag>quantum approach</video:tag><video:tag>receptor multipliers</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/WC7cfvFftPmCjXPGZiyHtb</loc><video:video><video:title>Antibody Modeling and Developability Assessment</video:title><video:description><![CDATA[Antibody candidates often have poor biophysical properties and/or chemical liabilities that cause downstream developability issues. In this demonstration, we model a mouse antibody and identify liability motifs using such as glycosylation PTM sites and we propose statistically appropriate mutations. We then model a panel of 14 IgG4 candidates and select one for improved developability in terms of aggregation and solubility using high-throughput antibody modeling and property calculations.

Airdate: March 24, 2022]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40112098/vAPaAMP6lwxxQijGRsZYqQ.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/WC7cfvFftPmCjXPGZiyHtb.html?video_id=40112098&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/VtZe84dy6XRrwhazzI6eCg/hd.mp4?Rs8RDDWJ61Tx5uUHY3BTUZ_zfcFsK3tujednEY68_84YKhuBiVA1mx5XmzUNgjZFPQXkFxRl3lr3TvMb00SGJ1PK-pPL0PC-SkPpcVwh</video:content_loc><video:duration>2442</video:duration><video:tag>Antibody homology modeling</video:tag><video:tag>Template loop searching</video:tag><video:tag>Identifying liabilities</video:tag><video:tag>Antibody project search</video:tag><video:tag>High throughput antibody modeling</video:tag><video:tag>Calculating protein properties</video:tag><video:tag>Developability analysis</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/XECQAkdQRoTwwbUnm6BT4X</loc><video:video><video:title>Fragment Based Drug Design - Link Multiple Fragments</video:title><video:description><![CDATA[This video covers the Fragment-Based Drug Design tools in MOE, specifically using the Link Multiple Fragments to link two separate fragments and generate a single small molecule ligand. 

[link]video.chemcomp[d]com/watch/XECQAkdQRoTwwbUnm6BT4X?second=36&autoplay=1[label]0:36 Loading a structure[link end]
[link]video.chemcomp[d]com/watch/XECQAkdQRoTwwbUnm6BT4X?second=83&autoplay=1[label]1:23 Structure preparation with QuickPrep[link end]
[link]video.chemcomp[d]com/watch/XECQAkdQRoTwwbUnm6BT4X?second=190&autoplay=1[label]3:10 Rendering using the System Manager[link end]
[link]video.chemcomp[d]com/watch/XECQAkdQRoTwwbUnm6BT4X?second=240&autoplay=1[label]4:00 Setting up the Link Multiple Fragments panel[link end]
[link]video.chemcomp[d]com/watch/XECQAkdQRoTwwbUnm6BT4X?second=298&autoplay=1[label]4:58 Duplicating the ligand using the System Manager[link end]
[link]video.chemcomp[d]com/watch/XECQAkdQRoTwwbUnm6BT4X?second=350&autoplay=1[label]5:50 Identifying connections with Ligand R-Vectors[link end]
[link]video.chemcomp[d]com/watch/XECQAkdQRoTwwbUnm6BT4X?second=410&autoplay=1[label]6:50 Selecting optional connections[link end]
[link]video.chemcomp[d]com/watch/XECQAkdQRoTwwbUnm6BT4X?second=483&autoplay=1[label]8:03 Minimizing and scoring newly generated ligands[link end]
[link]video.chemcomp[d]com/watch/XECQAkdQRoTwwbUnm6BT4X?second=626&autoplay=1[label]10:26 Rank ordering results using the Database Viewer[link end]
[link]video.chemcomp[d]com/watch/XECQAkdQRoTwwbUnm6BT4X?second=660&autoplay=1[label]11:00 Qualitative analysis using the Database Browser[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39492445/OlcR484O_lxKR1L0w6wi_g.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/XECQAkdQRoTwwbUnm6BT4X.html?video_id=39492445&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/jrTd-kJnULmxeoUUF9CEMw/hd.mp4?sDvEzydGw2_swEsm_v2j6zg95h6m_oSiSrWyIYLF3C-Ukq2ls6KsuBnEw7jxcz_we1JfgN74jyA4pIRK0p8ClaHXN0_ccro218AX7UjV</video:content_loc><video:duration>730</video:duration><video:tag>fragment-based</video:tag><video:tag>fragments</video:tag><video:tag>FBDD</video:tag><video:tag>linking</video:tag><video:tag>link</video:tag><video:tag>linkers</video:tag><video:tag>connecting</video:tag><video:tag>connect</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/YEBKXt1Sh8FxfitksGWziW</loc><video:video><video:title>Matched Molecular Pairs for Interactive SAR Analysis</video:title><video:description><![CDATA[This video shows how to explore Matched Molecular Pairs in MOEsaic.  This is useful to identify activity cliffs and bioisosteric replacements.

[link]video.chemcomp[d]com/watch/YEBKXt1Sh8FxfitksGWziW?second=56&autoplay=1[label]0:56 Interactive MMP for visual inspection of a reference structure [link end]
[link]video.chemcomp[d]com/watch/YEBKXt1Sh8FxfitksGWziW?second=210&autoplay=1[label]3:30 MMP profiling to query a transformation of interest [link end]
[link]video.chemcomp[d]com/watch/YEBKXt1Sh8FxfitksGWziW?second=447&autoplay=1[label]7:27  Interesting MMPs for global MMP exploration [link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/46523470/m5ZmhU8W86EOYtpWvHbOqA.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/YEBKXt1Sh8FxfitksGWziW.html?video_id=46523470&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/RQf0uPYLcqaf4SBhzNMrjQ/hd.mp4?cNcEzRk-5RQTL6i1f3-VMR2Oi7O3aCcntPB5g-mi7Tq3QoJNNSVWUnUGsMOBZb1wutWMFk77u_1570fZ51_i1ubJWCCvCG_t12yxwvWh</video:content_loc><video:duration>609</video:duration><video:tag>bioisosteric replacements</video:tag><video:tag>SAR</video:tag><video:tag>MOEsaic</video:tag><video:tag>MMP</video:tag><video:tag>Matched Molecular Pairs</video:tag><video:tag>activity cliffs</video:tag><video:tag>SAR analysis</video:tag><video:tag>COX2</video:tag><video:tag>COX-2</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/ZzeJu5KQFQpHwAoLpju6ds</loc><video:video><video:title>PSILO: Streamlined Protein Family Analysis and Refinement</video:title><video:description><![CDATA[MOE Project Families represent a uniquely powerful tool in structure-based drug design. Derived from a carefully curated multi-sequence alignment and a reference file of 3D protein structures that highlights critical structural motifs, these families represent a source of structural insight for drug discovery efforts. When MOE protein families are hosted on the web-based macromolecular structural analysis and visualization platform, PSILO, these ‘PSILO families’ are automatically updated to include recently deposited structures. Following the adoption of a federated database architecture, this enables the seamless integration of both experimental and in silico structures from across the public domain and proprietary sources into PSILO families in a fully automated fashion. Moreover, following a tightened integration between MOE and PSILO, it is now possible to consume PSILO Families directly in MOE - ensuring an evergreen source of protein structural data which is readily available to all via the MOE client application. In this webinar, we briefly introduce PSILO and the creation and maintenance of PSILO Families. We briefly review the federated database architecture, highlighting how it enables the inclusion of multiple sources (e.g. RCSB, AlphaFold) into the PSILO Family process. Finally, we demonstrate how to connect MOE and PSILO to enable PSILO functionality directly from within the MOE client, including the surfacing of PSILO Families.

Airdate: March 16, 2023]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40549703/JIKLxT8TbBK6GGtQY0GIYQ.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/ZzeJu5KQFQpHwAoLpju6ds.html?video_id=40549703&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/Zhp326wu3w2FwAMXdodT5Q/hd.mp4?sDgWL0BS-6o-nZtaMwtad66eGu1xMGPjNBfoktV6vapNo0RgWYiPRPVO8eVls1iT5Ug8-OvRI9m6Vs_YortR9KoEgDXuZEur9GEGspP_</video:content_loc><video:duration>2972</video:duration><video:tag>MOE</video:tag><video:tag>PSILO</video:tag><video:tag>AlphaFold</video:tag><video:tag>MOE Project Family</video:tag><video:tag>PSILO Project Family</video:tag><video:tag>Structural Data</video:tag><video:tag>pocket search</video:tag><video:tag>webinar</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/aMMmhQrqjYaCu7GkTP9ewh</loc><video:video><video:title>Mixed QM/MM Methods: MOE and ONIOM</video:title><video:description><![CDATA[Detailed understanding of electronic effects are critical for properly understanding enzymatic reactions, or processes that occur in solution (as just two examples). However, it remains impractical to apply quantum mechanical (QM) approaches to such large biological systems. As a compromise between computational cost and predictive accuracy, mixed method approaches allow us to rigorously partition a system into regions that are treated classically (using molecular mechanics) and (typically) smaller regions that are treated using QM. This partitioning scheme allows the user to focus the more realistic electronic treatment to where it is most needed, providing the practical balance of accuracy and timeliness. The ONIOM scheme, as implemented in the Gaussian electronic structure package, allows for the partitioning of a system into multiple regions, each of which can employ a different level of theory. In MOE 2020 we have created a simple and intuitive interface to set up ONIOM calculations. Using MOE’s powerful ‘selection language’, the assignment of layers is trivial, as is the creation of all required Gaussian input files. These calculations can leverage the new high-performance compute framework available in MOE 2020 to seamlessly be executed, either locally or remotely, using MOE as a simple front-end to your computational queuing system. During this webinar we provide a brief theoretical orientation to the ONIOM method, followed by a demonstration of how to set up, execute, and analyze ONIOM calculations directly from within the MOE platform.

Airdate: March 18, 2021 

[link]video.chemcomp[d]com/watch/AMMmhQrqjYaCu7GkTP9ewh?second=174&autoplay=1[label]2:54 Mixed MM/QM in Drug Discovery[link end]
[link]video.chemcomp[d]com/watch/AMMmhQrqjYaCu7GkTP9ewh?second=556&autoplay=1[label]5:56 High Performance Compute (HPC) Framework[link end]
[link]video.chemcomp[d]com/watch/AMMmhQrqjYaCu7GkTP9ewh?second=727&autoplay=1[label]12:07 Modeling Substituent Effects[link end]

]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40550375/h6Ck4oUrQ75tTB15c7P8YQ.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/aMMmhQrqjYaCu7GkTP9ewh.html?video_id=40550375&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/rogOgYnq5cx03DeC86hBlQ/hd.mp4?RTZxnsmUOCU_ipxfVN6QgqtFeqqbrkYEJG48s-hrUcXz_q76ozw8NmRFSiRkix1OboYp0OQNTLFqClujNyp-A4unQ91SrpQqEdazjuQ9</video:content_loc><video:duration>2462</video:duration><video:tag>torsion</video:tag><video:tag>QM</video:tag><video:tag>MOE</video:tag><video:tag>Small Molecule</video:tag><video:tag>Gaussian</video:tag><video:tag>Quantum Mechanics</video:tag><video:tag>Mixed Methods</video:tag><video:tag>ONIOM</video:tag><video:tag>QM/MM</video:tag><video:tag>protein interactions</video:tag><video:tag>molecular modeling</video:tag><video:tag>quantum mechanics</video:tag><video:tag>QMMM</video:tag><video:tag>inhibitor development</video:tag><video:tag>high-performance computing</video:tag><video:tag>webinar</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/b3NH8mTsqzqccamcMebndJ</loc><video:video><video:title>🆕 MOE license server installation for Mac</video:title><video:description><![CDATA[This video shows how to configure a MOE License Server that allows multiple people to access MOE tokens within the same organization.

[link]video.chemcomp[d]com/watch/b3NH8mTsqzqccamcMebndJ?second=20&autoplay=1[label]0:20 Verifying contents of the license file [link end]
[link]video.chemcomp[d]com/watch/b3NH8mTsqzqccamcMebndJ?second=110&autoplay=1[label]1:50 Copying the license to the MOE installation directory [link end]
[link]video.chemcomp[d]com/watch/b3NH8mTsqzqccamcMebndJ?second=217&autoplay=1[label]3:37 Modifying the license server configuration file [link end]
[link]video.chemcomp[d]com/watch/b3NH8mTsqzqccamcMebndJ?second=345&autoplay=1[label]5:45 Unloading an old license server [link end]
[link]video.chemcomp[d]com/watch/b3NH8mTsqzqccamcMebndJ?second=377&autoplay=1[label]6:17 Loading the new license server [link end]
[link]video.chemcomp[d]com/watch/b3NH8mTsqzqccamcMebndJ?second=400&autoplay=1[label]6:40 Verifying the license server is running [link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/48247578/oBEkLaI7ezBO42BW9efHRw.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/b3NH8mTsqzqccamcMebndJ.html?video_id=48247578&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/no4nhTYUOfbNpcma38mV5A/hd.mp4?gKtpddYfg6VAoer8n59xXVxSyZlhzOksAU-X3Evjka7GDIjMK1EF2Qq2yV4SwdIcC1JEGiTk4WuC4RoxtHkCHe8qV_Fd12VeWwiH-zJN</video:content_loc><video:duration>476</video:duration><video:tag>MOE</video:tag><video:tag>MOE license</video:tag><video:tag>license</video:tag><video:tag>network setup</video:tag><video:tag>Mac</video:tag><video:tag>MOE installation</video:tag><video:tag>ccg</video:tag><video:tag>chemical computing group</video:tag><video:tag>install</video:tag><video:tag>server</video:tag><video:tag>FlexNet</video:tag><video:tag>FlexLM</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/ccB5YbwWwAiKK2vK3JiE6Z</loc><video:video><video:title>Template-Based Docking</video:title><video:description><![CDATA[This video shows how to dock a congeneric series of ligands using a crystal ligand as a template. 

[link]video.chemcomp[d]com/watch/ccB5YbwWwAiKK2vK3JiE6Z?second=62&autoplay=1[label]1:02 Loading a structure[link end]
[link]video.chemcomp[d]com/watch/ccB5YbwWwAiKK2vK3JiE6Z?second=115&autoplay=1[label]1:55 Structure preparation with QuickPrep[link end]
[link]video.chemcomp[d]com/watch/ccB5YbwWwAiKK2vK3JiE6Z?second=236&autoplay=1[label]3:56 Rendering using the System Manager[link end]
[link]video.chemcomp[d]com/watch/ccB5YbwWwAiKK2vK3JiE6Z?second=293&autoplay=1[label]4:53 Protein-Ligand interaction analysis[link end]
[link]video.chemcomp[d]com/watch/ccB5YbwWwAiKK2vK3JiE6Z?second=350&autoplay=1[label]5:50 Setting up the unified Dock panel[link end]
[link]video.chemcomp[d]com/watch/ccB5YbwWwAiKK2vK3JiE6Z?second=447&autoplay=1[label]7:27 Defining the template[link end]
[link]video.chemcomp[d]com/watch/ccB5YbwWwAiKK2vK3JiE6Z?second=637&autoplay=1[label]10:37 Quantitative analysis using the Database Viewer[link end]
[link]video.chemcomp[d]com/watch/ccB5YbwWwAiKK2vK3JiE6Z?second=713&autoplay=1[label]11:53 Qualitative analysis using the Database Browser[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39491581/dmIwj1lPNrXW9JBrr_hepg.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/ccB5YbwWwAiKK2vK3JiE6Z.html?video_id=39491581&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/Ob5t-PHJppS9hExwdW_GvQ/hd.mp4?bFwkTObhOiy5SLFvZ1sO_wGxDS6TdYtIm7d5WtvOlkro_izeXdrp0hoY4ceZTcD3XAwsdQFnHWGUptvgRomNlXEl4pJyXZzeGtWCuSS0</video:content_loc><video:duration>881</video:duration><video:tag>Dock</video:tag><video:tag>scoring function</video:tag><video:tag>docking</video:tag><video:tag>binding pocket</video:tag><video:tag>score</video:tag><video:tag>scoring</video:tag><video:tag>active site</video:tag><video:tag>virtual screening</video:tag><video:tag>ligand interactions</video:tag><video:tag>substructure</video:tag><video:tag>template-guided</video:tag><video:tag>scaffold</video:tag><video:tag>template</video:tag><video:tag>template-based</video:tag><video:tag>congeneric series</video:tag><video:tag>similarity</video:tag><video:tag>induced-fit docking</video:tag><video:tag>induced-fit</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/dFwXhrb9s4oZnAwFNRd94p</loc><video:video><video:title>Reverse Fingerprints (IV): Application to Motif Detection and Pharmacophore Query Gener...</video:title><video:description><![CDATA[Reverse fingerprints can be used to detect molecular structure motifs important for a molecular property of interest. This webinar covers the theory of reverse fingerprinting and presents examples of its application to identify pharmacophore motifs and derive consensus pharmacophore queries from a molecular series.

Airdate: November 4, 2021]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40549975/KA7IjL_HOmv9te18pnV6Zw.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/dFwXhrb9s4oZnAwFNRd94p.html?video_id=40549975&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/qGrliNj620CeIQtjJcrcRw/hd.mp4?70VCDGrNcDRqIAws6nOaumjoeb7gmKZ7q_tXRf6vbksUa5uG40k5t9zqXQh7qS0DWOa9J8Kv4xc_TmpdET_ekbF7ehmVpI8hEGWucBX-</video:content_loc><video:duration>2515</video:duration><video:tag>Ligand-Based Design</video:tag><video:tag>Molecular Fingerprints</video:tag><video:tag>Pharmacophore searching</video:tag><video:tag>pharmacophore queries</video:tag><video:tag>webinar</video:tag><video:tag>motif detection</video:tag><video:tag>consensus pharmacophores</video:tag><video:tag>ligand density</video:tag><video:tag>reverse fingerprinting</video:tag><video:tag>pharmacophore models</video:tag><video:tag>atom scoring</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/dNzhRZCrwDhkRTinwHhjp8</loc><video:video><video:title>Modeling Ternary Complexes with Molecular Glues: Making Sense of a Sticky Situation</video:title><video:description><![CDATA[Targeted protein degradation has emerged in recent years as a new modality to control protein levels in vivo. Among the many competing degradation technologies, most research to date has focused on heterobifunctional protein degraders (such as PROTACs), although inherent concerns about the molecular properties of these “large small molecules” has sparked intense interest in the development of smaller degraders, such as molecular glues. As a rule, molecular glues are smaller and are thus more attractive as potential therapeutics – but because a single molecule is responsible for simultaneously binding to two disparate proteins, the rational discovery of molecular glues to date has proven difficult. In this work, we will discuss multiple computational techniques implemented in MOE for modeling ternary complexes containing molecular glues. Special focus will be paid to lessons learned from our well-established PROTAC modeling toolset. In particular, it will be shown that the most effective molecular glue models result from treating molecular glues as “linkerless PROTACs.” Finally, recent work in developing techniques to prioritize prospective molecular glue designs based on their predicted degradation efficacy will be presented.

Airdate: December 6, 2023]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40549674/k6miW1MpHYAIbBqGWpdK8Q.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/dNzhRZCrwDhkRTinwHhjp8.html?video_id=40549674&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/1yoQIwLjoesr4rpnHVdMTw/hd.mp4?uQRGGDSQ6rmmTUL6cZygVetsls0BBW49mGZPUTNtJn4RH5x5OaSdYCT--GHQwI9m5LKsJj9EP9zY5M14g4jcoth3nHWgAbQHttdsJ_NH</video:content_loc><video:duration>3271</video:duration><video:tag>Heterobifunctional Degraders</video:tag><video:tag>Ternary Complexes</video:tag><video:tag>Targeted Protein Degradation</video:tag><video:tag>Molecular Glues</video:tag><video:tag>Method 4B</video:tag><video:tag>Protein-Protein Docking</video:tag><video:tag>Bifunctionals</video:tag><video:tag>PROTACs</video:tag><video:tag>webinar</video:tag><video:tag>protein-protein interaction</video:tag><video:tag>empirical data</video:tag><video:tag>tructure prediction</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/erTW9yWquLc74Tca7XCcgF</loc><video:video><video:title>Practical Guide: Set Up MOE High-Performance Computing on AWS Cloud</video:title><video:description><![CDATA[Running MOE on the AWS cloud might appear intimidating. It involves: installing the server and software, configuring a workload manager, data preparation, data transfer, job submission, and data retrieval. In this webinar, we start from a newly created AWS account and show how easy it is to install an elastic compute cluster ready for MOE. Next, we connect the AWS cluster to the MOE HPC infrastructure to submit jobs from different applications (Dock, Protein Design, Ensemble Protein Properties, etc.) right from the graphical user interface of your local MOE installation. We monitor the jobs and retrieve the results once the calculations have been completed. In the last part of the webinar we then install a single instance of MOE on AWS and use the GUI via the browser.

Airdate: April 20, 2021

[link]video.chemcomp[d]com/watch/erTW9yWquLc74Tca7XCcgF?second=257&autoplay=1[label]4:17 Coupling MOE with HPC Facilities [link end]
[link]video.chemcomp[d]com/watch/erTW9yWquLc74Tca7XCcgF?second=571&autoplay=1[label]9:31 In Silico Studies and Protein Design [link end]
[link]video.chemcomp[d]com/watch/erTW9yWquLc74Tca7XCcgF?second=1160&autoplay=1[label]19:20 Docking Applications and Methodologies [link end]
[link]video.chemcomp[d]com/watch/erTW9yWquLc74Tca7XCcgF?second=1509&autoplay=1[label]25:09 Setting Up an Elastic HPC Cluster on AWS [link end]
[link]video.chemcomp[d]com/watch/erTW9yWquLc74Tca7XCcgF?second=1795&autoplay=1[label]29:55 Setting Up SSH Key Pairs [link end]
[link]video.chemcomp[d]com/watch/erTW9yWquLc74Tca7XCcgF?second=1928&autoplay=1[label]32:08 Using Cloud Shell for Configuration [link end]
[link]video.chemcomp[d]com/watch/erTW9yWquLc74Tca7XCcgF?second=2160&autoplay=1[label]36:00 Creating and Configuring the HPC Cluster [link end]
[link]video.chemcomp[d]com/watch/erTW9yWquLc74Tca7XCcgF?second=2815&autoplay=1[label]46:55 Connecting to the HPC Cluster [link end]
[link]video.chemcomp[d]com/watch/erTW9yWquLc74Tca7XCcgF?second=3311&autoplay=1[label]55:11 Configuring MOE for HPC Integration [link end]
]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40550317/imVwpNCSsnZwhC_5uFSUAA.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/erTW9yWquLc74Tca7XCcgF.html?video_id=40550317&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/RDszWoP9G58f2bZBqz7ApA/hd.mp4?1Bmh_XH2MzCh7TWrWVAWKkXUcsTPSQHPK3w423qZUxcR9kPA5Nr-ErkBYgpK9KTbMzL5RIv8IIuqL5qhXr4ksy-rsZ3qs88eJCGxLM1Q</video:content_loc><video:duration>3568</video:duration><video:tag>molecularmodelling</video:tag><video:tag>drugdesign</video:tag><video:tag>cloudcomputing</video:tag><video:tag>parallelcomputing</video:tag><video:tag>scalable</video:tag><video:tag>hpc</video:tag><video:tag>aws</video:tag><video:tag>highperformancecomputing</video:tag><video:tag>clustercomputing</video:tag><video:tag>setup</video:tag><video:tag>installation</video:tag><video:tag>webinar</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/euDbu3dMSAhx6a9rD9LocK</loc><video:video><video:title>Developability Assessment &amp; Property Prediction by pH-Dependent Conformational Sampling</video:title><video:description><![CDATA[mAb candidates identified from high-throughput screening or binding affinity optimization often present liabilities for developability, such as aggregation-prone regions or poor solution behavior. In this work, we developed a method for modeling proteins and performing pH-dependent conformational sampling, which can enhance property calculations such as hydrophobic patches, charge and pI. A retrospective data analysis demonstrates that these 3D descriptors, averaged over conformational sampling and stochastic titration, can accurately predict pI values, screen candidates and enrich libraries with favorable developability properties for a range of biotherapeutics. The clinical landscape of antibodies is also analyzed and its property profile and insights thereof are presented. 

Airdate: June 23, 2020]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40111745/cAQjoS0985lHq85A3MDB2w.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/euDbu3dMSAhx6a9rD9LocK.html?video_id=40111745&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/u-3j_W-io2aXCHYDDiROQw/hd.mp4?S_eUP3xTk5mqmgZHNZAI0PWfgrnhGBzkJZtwUKQZpq6pMa4XsFiD7h5GhXiTENxS1Vo1hqSRim5G1eYgpwmCzkEBQHmr2Qgs7YZjnWZP</video:content_loc><video:duration>2251</video:duration><video:tag>hydrophobicity</video:tag><video:tag>developability</video:tag><video:tag>Biologics</video:tag><video:tag>property prediction</video:tag><video:tag>machine learning</video:tag><video:tag>sampling</video:tag><video:tag>MOE</video:tag><video:tag>QSPR</video:tag><video:tag>webinar</video:tag><video:tag>therapeutic protein</video:tag><video:tag>PKA prediction</video:tag><video:tag>reactive liabilities</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/g2sdwMv2Jk7bqpPm5RDGjH</loc><video:video><video:title>Fragment Based Drug Design - Add Group to Ligand</video:title><video:description><![CDATA[This video covers the Fragment-Based Drug Design tools in MOE, specifically using the Add Group to ligand operation for growing a ligand into a subpocket.

[link]video.chemcomp[d]com/watch/g2sdwMv2Jk7bqpPm5RDGjH?second=30&autoplay=1[label]0:30 Loading a structure[link end]
[link]video.chemcomp[d]com/watch/g2sdwMv2Jk7bqpPm5RDGjH?second=75&autoplay=1[label]1:15 Structure preparation with QuickPrep[link end]
[link]video.chemcomp[d]com/watch/g2sdwMv2Jk7bqpPm5RDGjH?second=181&autoplay=1[label]3:01 Rendering using the System Manager[link end]
[link]video.chemcomp[d]com/watch/g2sdwMv2Jk7bqpPm5RDGjH?second=244&autoplay=1[label]4:04 Binding pocket analysis using Surfaces[link end]
[link]video.chemcomp[d]com/watch/g2sdwMv2Jk7bqpPm5RDGjH?second=304&autoplay=1[label]5:04 Identifying connections with Ligand R-Vectors[link end]
[link]video.chemcomp[d]com/watch/g2sdwMv2Jk7bqpPm5RDGjH?second=338&autoplay=1[label]5:38 Setting up the Add Group to Ligand panel[link end]
[link]video.chemcomp[d]com/watch/g2sdwMv2Jk7bqpPm5RDGjH?second=441&autoplay=1[label]7:41 Encoding key interactions using the Pharmacophore Editor[link end]
[link]video.chemcomp[d]com/watch/g2sdwMv2Jk7bqpPm5RDGjH?second=583&autoplay=1[label]9:43 Minimizing and scoring newly generated ligands[link end]
[link]video.chemcomp[d]com/watch/g2sdwMv2Jk7bqpPm5RDGjH?second=700&autoplay=1[label]11:40 Rank ordering results using the Database Viewer[link end]
[link]video.chemcomp[d]com/watch/g2sdwMv2Jk7bqpPm5RDGjH?second=734&autoplay=1[label]12:14 Qualitative analysis using the Database Browser[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39492692/nIYbSExVlKujxa1PE1jadA.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/g2sdwMv2Jk7bqpPm5RDGjH.html?video_id=39492692&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/H_i042DbA1uQIaoRNP0Z9g/hd.mp4?JRNAY7MBPW0ShxUglfpSBkD4TyimsLnvyZDVzpUrY8Q1eaeEp8LEEqS0bZ0nbH0PN_t6y7u8l5BIXhzxtWnCInabeXr16ta5HG7QD50M</video:content_loc><video:duration>806</video:duration><video:tag>analogs</video:tag><video:tag>analogues</video:tag><video:tag>grow</video:tag><video:tag>R-groups</video:tag><video:tag>fragment-based</video:tag><video:tag>subpocket</video:tag><video:tag>fragments</video:tag><video:tag>FBDD</video:tag><video:tag>growing</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/hDryETJKCWBEw5D3HYGncE</loc><video:video><video:title>Interactive superposition of two or more molecules using Superpose Molecules</video:title><video:description><![CDATA[This video shows how to interactively superpose two protein-ligand complexes based on a set of selected atoms from each bound ligand. ]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40102040/s0qyz7hwkQF2rY0CXOQvRA.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/hDryETJKCWBEw5D3HYGncE.html?video_id=40102040&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/tPUTPi-aEXrxgfIZBnni1Q/hd.mp4?11dwlqNA4b_e3XpTcucAS44nOG-mgy4botOd4C2qc1BB7tsVd1hOWTvIdT8d3OcGpiXmsYDJdYPqrs4K3hIa2LNvLyvJb_L8vEw-SR33</video:content_loc><video:duration>155</video:duration><video:tag>alignment</video:tag><video:tag>superposing</video:tag><video:tag>aligning</video:tag><video:tag>superposition</video:tag><video:tag>superpose</video:tag><video:tag>molecular overlay</video:tag><video:tag>structure overlay</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/hvgFwQqySyGbk3cFB4u9qg</loc><video:video><video:title>🆕 MOE Project for Organizing Structural Data</video:title><video:description><![CDATA[This video shows how MOE Project can automate the process for collecting 3D structures and their associated properties within a common frame of reference to share with project teams and assist SBDD tasks.

[link]video.chemcomp[d]com/watch/hvgFwQqySyGbk3cFB4u9qg?second=38&autoplay=1[label]0:38 MOE Project search panel [link end]
[link]video.chemcomp[d]com/watch/hvgFwQqySyGbk3cFB4u9qg?second=72&autoplay=1[label]1:12 Browsing MOE project [link end]
[link]video.chemcomp[d]com/watch/hvgFwQqySyGbk3cFB4u9qg?second=118&autoplay=1[label]1:58 MOE Project statistics [link end]
[link]video.chemcomp[d]com/watch/hvgFwQqySyGbk3cFB4u9qg?second=138&autoplay=1[label]2:18 Searching and filtering [link end]
[link]video.chemcomp[d]com/watch/hvgFwQqySyGbk3cFB4u9qg?second=193&autoplay=1[label]3:13 Mutation / Selectivity analysis [link end]
[link]video.chemcomp[d]com/watch/hvgFwQqySyGbk3cFB4u9qg?second=248&autoplay=1[label]4:08 Ligand-based similarity searching [link end]
[link]video.chemcomp[d]com/watch/hvgFwQqySyGbk3cFB4u9qg?second=282&autoplay=1[label]4:42 Understanding interactions with Protein-Ligand Interaction Fingerprints [link end]
[link]video.chemcomp[d]com/watch/hvgFwQqySyGbk3cFB4u9qg?second=384&autoplay=1[label]6:24 Receptor based similarity searching [link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/49776576/1W__EJxlvTivxF3lctvnog.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/hvgFwQqySyGbk3cFB4u9qg.html?video_id=49781352&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/rTPD_9lIkIrZyyzZwbnZlA/hd.mp4?vXfCWkxEXQjetbg8W3GiVmP-SgFwEaO5Z-QbTCvrWKjB1cQyz_RBOYtWPM6hGoYWA0dpURRHRuNTrNuDY_3O4zKUAntQjWg77CDuE4uf</video:content_loc><video:duration>458</video:duration><video:tag>structure-based drug design</video:tag><video:tag>Virtual screening</video:tag><video:tag>Cheminformatics</video:tag><video:tag>MOE</video:tag><video:tag>CCG</video:tag><video:tag>CADD</video:tag><video:tag>Molecular Operating Environment</video:tag><video:tag>Chemical Computing Group</video:tag><video:tag>SBDD</video:tag><video:tag>MOE Project</video:tag><video:tag>Project Families</video:tag><video:tag>Search Panel</video:tag><video:tag>drug design</video:tag><video:tag>protein kinase family</video:tag><video:tag>3D structures</video:tag><video:tag>Computational chemistry</video:tag><video:tag>MOE tutorial</video:tag><video:tag>Molecular modeling</video:tag><video:tag>Drug discovery software</video:tag><video:tag>Small molecule modeling</video:tag><video:tag>Structural biology</video:tag><video:tag>Protein modeling</video:tag><video:tag>Drug discovery workflow</video:tag><video:tag>Biologics modeling</video:tag><video:tag>Protein structure analysis</video:tag><video:tag>Docking workflow</video:tag><video:tag>Molecular data management</video:tag><video:tag>Research data organization</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/i3hUvYD6bMBcBpjjh3Sx4v</loc><video:video><video:title>Using Surface and Maps to Understand Properties and HotSpots</video:title><video:description><![CDATA[This video shows how to generate visual representations of molecular surfaces and hotspots with examples applied to a protein-ligand complex, an antibody, and an RNA complex.

[link]video.chemcomp[d]com/watch/i3hUvYD6bMBcBpjjh3Sx4v?second=55&autoplay=1[label]0:55 Interaction Surface applied to a Protein-Ligand complex[link end]
[link]video.chemcomp[d]com/watch/i3hUvYD6bMBcBpjjh3Sx4v?second=120&autoplay=1[label]2:00 Molecular (Connolly) Surface applied to an Antibody[link end] 
[link]video.chemcomp[d]com/watch/i3hUvYD6bMBcBpjjh3Sx4v?second=180&autoplay=1[label]3:00 Protein Patches applied to an Antibody[link end] 
[link]video.chemcomp[d]com/watch/i3hUvYD6bMBcBpjjh3Sx4v?second=250&autoplay=1[label]4:10 Electrostatic Maps applied to an RNA-Ligand complex[link end] 
[link]video.chemcomp[d]com/watch/i3hUvYD6bMBcBpjjh3Sx4v?second=360&autoplay=1[label]6:00 Compare binding pockets / identify conserved structure[link end] 
[link]video.chemcomp[d]com/watch/i3hUvYD6bMBcBpjjh3Sx4v?second=425&autoplay=1[label]7:05 Surface options using the System Manager[link end]
[link]video.chemcomp[d]com/watch/i3hUvYD6bMBcBpjjh3Sx4v?second=438&autoplay=1[label]7:18 Surface options using RHS button bar[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/41360502/3ajAfWJ6hL0_U4pBnV17nA.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/i3hUvYD6bMBcBpjjh3Sx4v.html?video_id=41360502&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/R7VJXmuFADObTMx8Gu2Dgg/hd.mp4?hnEf3qvaAGqWm-0rCevFimd1sY-8CMtzMTqCwo_vUQlagUE09NiqPpYXUuKaTDUS3YOZj7Zp9JgadoAUPP3admyjb9DOQKJOWbjCxaXS</video:content_loc><video:duration>487</video:duration><video:tag>Protein Patches</video:tag><video:tag>surfaces</video:tag><video:tag>Interaction Surface</video:tag><video:tag>Protein-Ligand complex</video:tag><video:tag>Molecular Surface</video:tag><video:tag>Connolly</video:tag><video:tag>Electrostatic Maps</video:tag><video:tag>RNA-Ligand</video:tag><video:tag>Conserved Structure</video:tag><video:tag>RHS</video:tag><video:tag>molecular analysis</video:tag><video:tag>maps</video:tag><video:tag>hydrophobic regions</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/j8MJPjQ7abznhnqqyTAssk</loc><video:video><video:title>Fragment Based Drug Design - MedChem Transformations</video:title><video:description><![CDATA[This video covers the Fragment-Based Drug Design tools in MOE, specifically using the MedChem Transformations operation for making bioisosteric replacements. 

[link]video.chemcomp[d]com/watch/j8MJPjQ7abznhnqqyTAssk?second=27&autoplay=1[label]0:27 Loading a structure[link end]
[link]video.chemcomp[d]com/watch/j8MJPjQ7abznhnqqyTAssk?second=72&autoplay=1[label]1:12 Structure preparation with QuickPrep[link end]
[link]video.chemcomp[d]com/watch/j8MJPjQ7abznhnqqyTAssk?second=190&autoplay=1[label]3:10 Rendering using the System Manager[link end]
[link]video.chemcomp[d]com/watch/j8MJPjQ7abznhnqqyTAssk?second=258&autoplay=1[label]4:18 Setting up the MedChem Transformations panel[link end]
[link]video.chemcomp[d]com/watch/j8MJPjQ7abznhnqqyTAssk?second=302&autoplay=1[label]5:02 Selecting a subset of atoms[link end]
[link]video.chemcomp[d]com/watch/j8MJPjQ7abznhnqqyTAssk?second=375&autoplay=1[label]6:15 Minimizing and scoring newly generated ligands[link end]
[link]video.chemcomp[d]com/watch/j8MJPjQ7abznhnqqyTAssk?second=457&autoplay=1[label]7:37 Increasing Iterations of MedChem Transformations[link end]
[link]video.chemcomp[d]com/watch/j8MJPjQ7abznhnqqyTAssk?second=480&autoplay=1[label]8:00 Inspecting bioisosteric replacement rules[link end]
[link]video.chemcomp[d]com/watch/j8MJPjQ7abznhnqqyTAssk?second=568&autoplay=1[label]9:28 Qualitative analysis using the Database Browser[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39492256/d-N-u3SzxNnBNOj9wTkHPg.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/j8MJPjQ7abznhnqqyTAssk.html?video_id=39492256&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/d3Y5hcvL0anAQq_ZU7Sjhg/hd.mp4?D7DoFdi-s6BEaTyjTPog3tH5tvKtg81QqhcoxfLHWz_dUPD8NvNJfsBBA3N-Glj8ZfOn87GJDfJeYFN67PDI7fnukzh9PgNICIcoQsOg</video:content_loc><video:duration>644</video:duration><video:tag>analogs</video:tag><video:tag>analogues</video:tag><video:tag>fragment-based</video:tag><video:tag>FBDD</video:tag><video:tag>rule-based</video:tag><video:tag>medicinal chemistry</video:tag><video:tag>bioisosteres</video:tag><video:tag>bioisosteric replacements</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/jLSeWu9X4kHitghELDtKvY</loc><video:video><video:title>X-Ray Crystallography - Structure Preparation, Electron Density and Solvent</video:title><video:description><![CDATA[The webinar covers methods for evaluating, analyzing, and refining protein models derived from X-ray crystallographic data. Topics related to protein structure preparation and side-chain conformational analysis and placement are discussed. Visualization and interpretation of electron density maps for assessing protein models are described. The 3D-RISM method for predicting and refining the placement of solvent molecules in protein models is also be presented.

Airdate: May 2, 2024

[link]video.chemcomp[d]com/watch/jLSeWu9X4kHitghELDtKvY?second=75&autoplay=1[label]1:15 Structure Preparation [link end]
[link]video.chemcomp[d]com/watch/jLSeWu9X4kHitghELDtKvY?second=912&autoplay=1[label]15:12 Addressing Flexible Residues [link end]
[link]video.chemcomp[d]com/watch/jLSeWu9X4kHitghELDtKvY?second=1261&autoplay=1[label]21:01 Electron Density Visualization [link end]
]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/42742649/UVwJdrjER3lBUTrGHpHluw.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/jLSeWu9X4kHitghELDtKvY.html?video_id=42742649&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/l7vwpiASDx62H6cQWYZigQ/hd.mp4?yZN6oe34quPZZNZqfxIvTwCzJovKTuvzyI1DKqMg5rIpAKlSvX_mgq5apxLW8-1ukOtB73OM1hz-t1zo--KXYgJ3HQWDfWTesEECREtJ</video:content_loc><video:duration>3325</video:duration><video:tag>Structure preparation</video:tag><video:tag>Drug Discovery</video:tag><video:tag>CADD</video:tag><video:tag>Sidechain rotamer exploration</video:tag><video:tag>Solvent analysis with 3D-RISM</video:tag><video:tag>Electron density maps</video:tag><video:tag>Structural Biology</video:tag><video:tag>Protein DNA/RNA Modeling</video:tag><video:tag>X-ray crystallography</video:tag><video:tag>solvent analysis</video:tag><video:tag>electron density</video:tag><video:tag>protein modeling</video:tag><video:tag>molecular visualization</video:tag><video:tag>crystal contacts</video:tag><video:tag>ligand</video:tag><video:tag>protein flexibility</video:tag><video:tag>asymmetric unit</video:tag><video:tag>ligand design</video:tag><video:tag>crystallography</video:tag><video:tag>water molecules</video:tag><video:tag>protein interactions</video:tag><video:tag>webinar</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/jMbR79BBtsjmp5wz64ETez</loc><video:video><video:title>Free Energy Calculations with Thermodynamic Integration in MOE using AMBER</video:title><video:description><![CDATA[Until the advent of GPU-accelerated molecular dynamics, alchemical free energy simulations had not been routinely applied in early-stage drug discovery. While this GPU acceleration made such calculations more feasible, the complexity of the protocols and uncertainty regarding optimal parameters are a lingering problem. In the recently released MOE 2019, a streamlined interface was added to set up free alchemical energy calculations dynamics simulations based on the Thermodynamic Integration (TI) method in AMBER 18. The workflow includes structure preparation, ligand parameterization, simulation planning, and analysis. Free energy calculations are known to be extremely sensitive and have a high failure rate. We present an optimal simulation planning methodology that minimizes the expected error for a given system based on the available simulation resources (number of GPUs, nodes, etc.). Another major source of error is the simulation instability due to an imbalance between the electrostatic and van der Waals forces. Optimization of the AMBER soft-core potential resulted in much higher simulation stability and hence lower curvature of the potential function. In conjunction with Fejér numerical integration, the evaluation of the alchemical integral can be achieved with spectral accuracy. The methodology was validated through the calculation of relative binding energies of 34 ligands of the p38 MAP Kinase and compared to experimental data. 

Airdate: October 1, 2019]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40550036/qJcn_gMCTqBYU14nPqumoA.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/jMbR79BBtsjmp5wz64ETez.html?video_id=40550036&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/44OyvLpM-k22de3XfotVvQ/hd.mp4?-tO1JIGswESo-NHBfwPLg-2aNUACg1f4hgfeYVoDDiektMm_Gu9GdMsS8FzTbVUKqP7OWMXqULZOUCcjFia4oHFADvVFzr7rWQrunDOU</video:content_loc><video:duration>3630</video:duration><video:tag>MOE</video:tag><video:tag>simulation</video:tag><video:tag>HPC</video:tag><video:tag>Relative Binding Free Energy</video:tag><video:tag>Thermodynamic Integration</video:tag><video:tag>AMBER</video:tag><video:tag>RBFE</video:tag><video:tag>GPU</video:tag><video:tag>Small Molecule</video:tag><video:tag>webinar</video:tag><video:tag>Methodological Contributions</video:tag><video:tag>Data Analysis</video:tag><video:tag>Simulation Planning</video:tag><video:tag>Free Energy Calculations</video:tag><video:tag>P38 Map Kinase</video:tag><video:tag>thermodynamic integration</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/jzKXybdHk37AWJYE8FvtmQ</loc><video:video><video:title>Protein-Protein Docking and Epitope Analysis</video:title><video:description><![CDATA[The MOE Protein docking application is used to map epitopes and other protein-protein interfaces (PPI). This automatically calculates a PPI fingerprint for each pose. The poses are clustered using the fingerprint, and epitope residues are identified from the top-ranking clusters. The poses can then be annotated in the MOE Window, for browsing through all the top epitopes. 

[link]video.chemcomp[d]com/watch/jzKXybdHk37AWJYE8FvtmQ?second=69&autoplay=1[label]1:09 Understanding epitopes and their importance [link end]
[link]video.chemcomp[d]com/watch/jzKXybdHk37AWJYE8FvtmQ?second=349&autoplay=1[label]5:49 Workflow for epitope analysis [link end]
[link]video.chemcomp[d]com/watch/jzKXybdHk37AWJYE8FvtmQ?second=373&autoplay=1[label]6:13 Preparing structures for docking [link end]
[link]video.chemcomp[d]com/watch/jzKXybdHk37AWJYE8FvtmQ?second=760&autoplay=1[label]12:40 Running protein-protein docking [link end]
[link]video.chemcomp[d]com/watch/jzKXybdHk37AWJYE8FvtmQ?second=1141&autoplay=1[label]19:01 Analyzing docking results and epitopes [link end]

Airdate: October 20, 2020]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40111553/JB-EDgYOvY-c2TMG9XSbwg.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/jzKXybdHk37AWJYE8FvtmQ.html?video_id=40111553&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/LIS2nh9IfIUF55YMYK4X1A/hd.mp4?BCNj_xnGEn-FNuLq9MP6BRAkROmsLZi9suwqPGUV82iUYWwZijhWTzeCY9KeWiRE1WgudXbePtT6CwAONLheYuSu4kbRyh-YCfLsnKja</video:content_loc><video:duration>1796</video:duration><video:tag>docking</video:tag><video:tag>Epitope analysis</video:tag><video:tag>Protein Ligand Interaction Fingerprints</video:tag><video:tag>antigen-antibody complexes</video:tag><video:tag>PLIF</video:tag><video:tag>cluster</video:tag><video:tag>hydrophobic interactions</video:tag><video:tag>ensemble approach</video:tag><video:tag>interaction fingerprint</video:tag><video:tag>hydrophobic patch potential</video:tag><video:tag>webinar</video:tag><video:tag>biophysical data</video:tag><video:tag>clustering analysis</video:tag><video:tag>protein-protein</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/k2GbLcLte2rt2yUfLuNgy8</loc><video:video><video:title>Pocket Similarity: Are Cα’s Enough?</video:title><video:description><![CDATA[A novel method for measuring protein pocket similarity was devised, using only the alpha carbon positions of the pocket residues. Pockets were compared pairwise using an exhaustive 3D C common subset search and grouping residues by physicochemical properties. At least five Ca matches were required for each hit, and distances between corresponding points were fit to an Extreme Value Distribution (EVD) resulting in a probabilistic score or likelihood for any given superposition. A set of 85 structures from 13 diverse protein families was clustered based on binding sites alone, using this score. It was also successfully used to cluster 25 kinases into a number of subfamilies. Using a test kinase query to retrieve other kinase pockets, it was found that a specificity of 99.2% and sensitivity of 97.5% could be achieved using an appropriate cutoff score. The search itself took from 2-15 minutes on a single 3GHz CPU to search the entire PDB (133,800 pockets), depending on the number of hits returned. A short demonstration of the protein structure repository PSILO will follow the scientific presentation. 

Airdate: September 17, 2021]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40549998/m4hPES6CaSl55i8EVkyMcg.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/k2GbLcLte2rt2yUfLuNgy8.html?video_id=40549998&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/M8Vf92I1dnMEAP5mOdEBRg/hd.mp4?kuC0W8nGK8jMe1EyDh2UR88PFRvB3f3Q4ssihIwIUq6nGCCn6tNUNeGFWnoficyAKG7M0KoD3YkR9x3c8UkdfDd5J4GW6vg_z039BAiY</video:content_loc><video:duration>3333</video:duration><video:tag>similarity</video:tag><video:tag>PSILO</video:tag><video:tag>extreme value distribution</video:tag><video:tag>clustering</video:tag><video:tag>pocket search</video:tag><video:tag>Drug Discovery</video:tag><video:tag>Protein Structure</video:tag><video:tag>webinar</video:tag><video:tag>Druggable Binding Sites</video:tag><video:tag>Alpha Carbons</video:tag><video:tag>Pocket Similarity</video:tag><video:tag>Ligand Binding</video:tag><video:tag>Protein Clustering</video:tag><video:tag>Bioinformatics</video:tag><video:tag>Computational Biology</video:tag><video:tag>Molecular Docking</video:tag><video:tag>query builder</video:tag><video:tag>3D interaction</video:tag><video:tag>macromolecular structure</video:tag><video:tag>search functionality</video:tag><video:tag>structural biology</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/kZhaHoL6CCfAsqmJrL448b</loc><video:video><video:title>Fragment Based Drug Design - Scaffold Replacement; Fused Ring</video:title><video:description><![CDATA[This video covers the Fragment-Based Drug Design tools in MOE, specifically using the scaffold replacement operation to generate a fused ring.

[link]video.chemcomp[d]com/watch/kZhaHoL6CCfAsqmJrL448b?second=30&autoplay=1[label]0:30 Loading a structure[link end]
[link]video.chemcomp[d]com/watch/kZhaHoL6CCfAsqmJrL448b?second=76&autoplay=1[label]1:16 Structure preparation with QuickPrep[link end]
[link]video.chemcomp[d]com/watch/kZhaHoL6CCfAsqmJrL448b?second=196&autoplay=1[label]3:16 Rendering using the System Manager[link end]
[link]video.chemcomp[d]com/watch/kZhaHoL6CCfAsqmJrL448b?second=250&autoplay=1[label]4:10 Setting up the Scaffold Replacement panel[link end]
[link]video.chemcomp[d]com/watch/kZhaHoL6CCfAsqmJrL448b?second=496&autoplay=1[label]8:16 Quantitative analysis using the Database Viewer[link end]
[link]video.chemcomp[d]com/watch/kZhaHoL6CCfAsqmJrL448b?second=552&autoplay=1[label]9:12 Qualitative analysis using the Database Browser[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39492086/ksvUnPTZRUzcdZtzF1GqoQ.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/kZhaHoL6CCfAsqmJrL448b.html?video_id=39492086&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/eDjnhFu07TOi-h2VK_9drg/hd.mp4?pIMUSvGlCZVNdEobX8RmI62c6q3wzPEZrs4AKXWhjcW0mx15fVJxNZoym9Gl20yTqLwOVo4mJTdT9qqXbVO_DgxJsUx8u0ZAjzUx3cm-</video:content_loc><video:duration>664</video:duration><video:tag>analogs</video:tag><video:tag>analogues</video:tag><video:tag>fragment-based</video:tag><video:tag>fragments</video:tag><video:tag>FBDD</video:tag><video:tag>linkers</video:tag><video:tag>scaffold hopping</video:tag><video:tag>substructure</video:tag><video:tag>scaffolds</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/mEGY24Z6DfWCowo9iqFn7U</loc><video:video><video:title>🆕 Generating 3D conformations for a database of small molecules</video:title><video:description><![CDATA[This video shows how to generate 3D conformations for a database of small molecules and superpose them to a common core. Conformational databases are useful as input to docking or pharmacophore searching.

[link]video.chemcomp[d]com/watch/mEGY24Z6DfWCowo9iqFn7U?second=41&autoplay=1[label]0:41 Generating conformations [link end]
[link]video.chemcomp[d]com/watch/mEGY24Z6DfWCowo9iqFn7U?second=106&autoplay=1[label]1:49 LowModeMD conformational search[link end]
[link]video.chemcomp[d]com/watch/mEGY24Z6DfWCowo9iqFn7U?second=180&autoplay=1[label]3:00 Inspecting conformations in the MOE window [link end]
[link]video.chemcomp[d]com/watch/mEGY24Z6DfWCowo9iqFn7U?second=220&autoplay=1[label]3:40 Superposing conformations to a common core [link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/49948556/1G6kjkIbNjvisCjhWY7sYQ.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/mEGY24Z6DfWCowo9iqFn7U.html?video_id=49959549&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/6ddoOg1LuRO0_ZCgtL0dvA/hd.mp4?rdXs4Jf_elGV6iUwyczmAMinie8ifZhLTRrCyYpPuUnb4vOcSMNWr0Tldo7KKx5UAXfzCol01TPcF0WFeZUBbgrQK6_FiRkOGGQjL8qH</video:content_loc><video:duration>285</video:duration><video:tag>LowModeMD</video:tag><video:tag>MOE</video:tag><video:tag>conformational search</video:tag><video:tag>LowMode</video:tag><video:tag>CCG</video:tag><video:tag>Molecular Operating Environment</video:tag><video:tag>Chemical Computing Group</video:tag><video:tag>small molecules</video:tag><video:tag>ligand</video:tag><video:tag>drug design</video:tag><video:tag>Superposing</video:tag><video:tag>conformational database</video:tag><video:tag>LBDD</video:tag><video:tag>ligand-based</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/n6WYJLeE6tfXprejbbdMm4</loc><video:video><video:title>Fragment Based Drug Design - Scaffold Replacement</video:title><video:description><![CDATA[This video covers the Fragment-Based Drug Design tools in MOE, specifically using the scaffold replacement operation to replace the central portion of a scaffold.

[link]video.chemcomp[d]com/watch/n6WYJLeE6tfXprejbbdMm4?second=30&autoplay=1[label]0:30 Loading a sequence[link end]
[link]video.chemcomp[d]com/watch/n6WYJLeE6tfXprejbbdMm4?second=91&autoplay=1[label]1:31 Structure preparation with QuickPrep[link end]
[link]video.chemcomp[d]com/watch/n6WYJLeE6tfXprejbbdMm4?second=205&autoplay=1[label]3:25 Rendering using the System Manager[link end]
[link]video.chemcomp[d]com/watch/n6WYJLeE6tfXprejbbdMm4?second=246&autoplay=1[label]4:06 Protein-Ligand interaction analysis[link end]
[link]video.chemcomp[d]com/watch/n6WYJLeE6tfXprejbbdMm4?second=285&autoplay=1[label]4:45 Generating a Ligand Interaction diagram[link end]
[link]video.chemcomp[d]com/watch/n6WYJLeE6tfXprejbbdMm4?second=351&autoplay=1[label]5:51 Binding pocket analysis using Surfaces[link end]
[link]video.chemcomp[d]com/watch/n6WYJLeE6tfXprejbbdMm4?second=448&autoplay=1[label]7:28 Setting up the Scaffold Replacement panel[link end]
[link]video.chemcomp[d]com/watch/n6WYJLeE6tfXprejbbdMm4?second=644&autoplay=1[label]10:44 Quantitative analysis using the Database Viewer[link end]
[link]video.chemcomp[d]com/watch/n6WYJLeE6tfXprejbbdMm4?second=685&autoplay=1[label]11:25 Qualitative analysis using the Database Browser[link end]
[link]video.chemcomp[d]com/watch/n6WYJLeE6tfXprejbbdMm4?second=785&autoplay=1[label]13:05 Encoding key interactions using the Pharmacophore Editor[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39490581/htBG9pMVMN89kM83-2kHpg.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/n6WYJLeE6tfXprejbbdMm4.html?video_id=39490581&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/DuN__lzy0_qmTm93-0Wt9g/hd.mp4?Q0xt6Ez13qZRe2LG1tPkiLeCihAW247qOqOfHcXGCFj57Kq-bbRV98uuNnHGEw2cLxPRbEEGQJCvu2Gn8lYbuelvEe-raVr56HOl7sC2</video:content_loc><video:duration>1017</video:duration><video:tag>analogs</video:tag><video:tag>analogues</video:tag><video:tag>fragment-based</video:tag><video:tag>fragments</video:tag><video:tag>FBDD</video:tag><video:tag>linkers</video:tag><video:tag>scaffold hopping</video:tag><video:tag>substructure</video:tag><video:tag>scaffolds</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/oamYtMVNqacZ9dnJLB1C5v</loc><video:video><video:title>Covalent Docking</video:title><video:description><![CDATA[This video covers the reaction-based Covalent Docking tool in MOE. Here, a virtual reaction is used to covalently attach ligands to a target protein and investigate how the protein and ligand interact. 

[link]video.chemcomp[d]com/watch/oamYtMVNqacZ9dnJLB1C5v?second=38&autoplay=1[label]0:38 Loading a structure[link end]
[link]video.chemcomp[d]com/watch/oamYtMVNqacZ9dnJLB1C5v?second=72&autoplay=1[label]1:12 Structure preparation with QuickPrep[link end]
[link]video.chemcomp[d]com/watch/oamYtMVNqacZ9dnJLB1C5v?second=171&autoplay=1[label]2:51 Rendering using the System Manager[link end]
[link]video.chemcomp[d]com/watch/oamYtMVNqacZ9dnJLB1C5v?second=221&autoplay=1[label]3:41 Inspecting the protein-ligand interactions[link end]
[link]video.chemcomp[d]com/watch/oamYtMVNqacZ9dnJLB1C5v?second=284&autoplay=1[label]4:44 Preparing the protein for docking with the Builder[link end]
[link]video.chemcomp[d]com/watch/oamYtMVNqacZ9dnJLB1C5v?second=328&autoplay=1[label]5:28 Setting up the Dock panel[link end]
[link]video.chemcomp[d]com/watch/oamYtMVNqacZ9dnJLB1C5v?second=607&autoplay=1[label]10:07 Inspecting the results in the Database Viewer[link end]
[link]video.chemcomp[d]com/watch/oamYtMVNqacZ9dnJLB1C5v?second=661&autoplay=1[label]11:01 Qualitative analysis using the Database Browser[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39491146/P9r1Cl9YEDkm-7rOsIRqPw.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/oamYtMVNqacZ9dnJLB1C5v.html?video_id=39491146&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/DN5J735El2SnP6wsZJSppw/hd.mp4?zGW3WR4biHyk1jF3zd4rWSM8UiP0J4PcsqUNZ5NlyxbubeBeFb-R0wYds5AJk6zlPoYSl5w8okzLNiSYwxmdjCpTz98qzXbao0Nxe4kE</video:content_loc><video:duration>806</video:duration><video:tag>Dock</video:tag><video:tag>scoring function</video:tag><video:tag>docking</video:tag><video:tag>binding pocket</video:tag><video:tag>score</video:tag><video:tag>covalent</video:tag><video:tag>scoring</video:tag><video:tag>reaction</video:tag><video:tag>active site</video:tag><video:tag>virtual screening</video:tag><video:tag>ligand interactions</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/pw897CpWqzoZkRwVwtabVc</loc><video:video><video:title>From Structure to Dynamics Simulation: Running &amp; Visualizing MD Trajectories</video:title><video:description><![CDATA[Setting up a Molecular Dynamics simulation starting from a protein PDB structure can be challenging. It involves: data preparation, force field parameterization, running protocols, and trajectory analysis/visualization. MOE provides a streamlined interface which allows for easy setup, execution, and visualization of MD trajectories via AMBER, NAMD, or the internal MD engine. In this webinar, the complete workflow to run MD simulations is introduced. 

Airdate: December 9, 2020]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40550030/SRiOdNytJ0v9ioJfEXjozw.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/pw897CpWqzoZkRwVwtabVc.html?video_id=40550030&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/a46di1J63nQbwx_fTCceKQ/hd.mp4?SyLrPWwAcKQDIBefe-Hrw7Vu8R5HWN5BnOrOgX-zAS9mZtwxS0AnVpuL9bvnyOPmdGx22r4huwBsSZa0yn-HhkhEQiK6CNF6gakmCrn8</video:content_loc><video:duration>1994</video:duration><video:tag>Protein Properties</video:tag><video:tag>Protonation state</video:tag><video:tag>AMBER</video:tag><video:tag>Molecular Dynamics</video:tag><video:tag>Solvation</video:tag><video:tag>Structure preparation</video:tag><video:tag>MD</video:tag><video:tag>Simulation</video:tag><video:tag>EHT parametrization</video:tag><video:tag>Restraints</video:tag><video:tag>Tethers</video:tag><video:tag>NAMD</video:tag><video:tag>Dynamics</video:tag><video:tag>Trajectory Analysis</video:tag><video:tag>Protein-Ligand Complex</video:tag><video:tag>Simulation Setup</video:tag><video:tag>Data Visualization</video:tag><video:tag>Ligand Protonation</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/q17WV5nDHy4DQ4LHK7EtkB</loc><video:video><video:title>Analyzing and comparing Protein-Ligand complexes using Ligand Interactions</video:title><video:description><![CDATA[This video shows how to generate a Ligand Interaction diagram for identifying key interactions, steric fit, potential binding opportunities or to analyze for selectivity. 

[link]video.chemcomp[d]com/watch/q17WV5nDHy4DQ4LHK7EtkB?second=11&autoplay=1[label]0:11 Generating a Ligand Interaction diagram[link end]
[link]video.chemcomp[d]com/watch/q17WV5nDHy4DQ4LHK7EtkB?second=106&autoplay=1[label]1:46 Displaying interaction distances and energies[link end]
[link]video.chemcomp[d]com/watch/q17WV5nDHy4DQ4LHK7EtkB?second=116&autoplay=1[label]1:56 Analyzing steric availability[link end]
[link]video.chemcomp[d]com/watch/q17WV5nDHy4DQ4LHK7EtkB?second=155&autoplay=1[label]2:35 Comparing two complexes for conserved and/or unique interactions[link end]
[link]video.chemcomp[d]com/watch/q17WV5nDHy4DQ4LHK7EtkB?second=233&autoplay=1[label]3:53 Comparing two complexes in the same view using Overlay Complexes[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40102054/h8wE5KhAlKcVFD9ycZ_CMQ.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/q17WV5nDHy4DQ4LHK7EtkB.html?video_id=40102054&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/oJuTN4Pl6GU_MpJ17TdEoQ/hd.mp4?MEUCWSvoOB0nYxoc0HFVfEmpSRqd4oxWyU2iH6tF3u42EUv-XNoNIRY1r0I7UTfWzYPTGhoezQp4R552-Zivt_31KBeDKo9HuYx3KSdx</video:content_loc><video:duration>279</video:duration><video:tag>Protein-Ligand Interactions</video:tag><video:tag>Ligand Interactions</video:tag><video:tag>H-Bonds</video:tag><video:tag>Contacts</video:tag><video:tag>Hydrogen Bonds</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/qFyMs9KHdNc5Pn8DGSF1MP</loc><video:video><video:title>Building molecules using the Protein Builder</video:title><video:description><![CDATA[This video shows how to build a peptide from scratch; mutating residues, control backbone geometries, repacking and exploring rotamers. 

[link]video.chemcomp[d]com/watch/qFyMs9KHdNc5Pn8DGSF1MP?second=50&autoplay=1[label]0:50 Building a molecule from scratch[link end]
[link]video.chemcomp[d]com/watch/qFyMs9KHdNc5Pn8DGSF1MP?second=90&autoplay=1[label]1:30 Controlling backbone geometry[link end]
[link]video.chemcomp[d]com/watch/qFyMs9KHdNc5Pn8DGSF1MP?second=102&autoplay=1[label]1:42 Appending residues to build a chain[link end]
[link]video.chemcomp[d]com/watch/qFyMs9KHdNc5Pn8DGSF1MP?second=110&autoplay=1[label]1:50 Displaying secondary structure[link end]
[link]video.chemcomp[d]com/watch/qFyMs9KHdNc5Pn8DGSF1MP?second=115&autoplay=1[label]1:55 Mutating a residue, repacking and performing an energy minimization[link end]
[link]video.chemcomp[d]com/watch/qFyMs9KHdNc5Pn8DGSF1MP?second=165&autoplay=1[label]2:45 Controlling protonation state of residues[link end]
[link]video.chemcomp[d]com/watch/qFyMs9KHdNc5Pn8DGSF1MP?second=192&autoplay=1[label]3:12 Selecting desired rotamers[link end]
[link]video.chemcomp[d]com/watch/qFyMs9KHdNc5Pn8DGSF1MP?second=210&autoplay=1[label]3:30 Adding capping groups[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/41212284/dlGucMrDpKUu1YVkmbOolw.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/qFyMs9KHdNc5Pn8DGSF1MP.html?video_id=41212284&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/ABAfWI1UZgVLM-xz1PAm5Q/hd.mp4?ciLBJhE_2WV10GpKY-PZzKceRhV6hEa3TG-Qg8hrqx5rYIHU9vB-aHxaS3eDkib1pCNhGc-2zTJKkocIqHew6BpEfZYF1fc4KtamB-HZ</video:content_loc><video:duration>269</video:duration><video:tag>Protein Builder</video:tag><video:tag>mutate</video:tag><video:tag>backbone geometry</video:tag><video:tag>secondary structure</video:tag><video:tag>mutation</video:tag><video:tag>append</video:tag><video:tag>rotamers</video:tag><video:tag>prepend</video:tag><video:tag>protonation states</video:tag><video:tag>capping groups</video:tag><video:tag>stereochemistry</video:tag><video:tag>peptide</video:tag><video:tag>mall molecule builder</video:tag><video:tag>molecular structure</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/qqH5jfPApdecuts7YJjDh4</loc><video:video><video:title>Antibody Modeling and Developability Assessment</video:title><video:description><![CDATA[This video covers the MOE antibody modeler and how to analyze the resulting models for potential liabilities. 

[link]video.chemcomp[d]com/watch/qqH5jfPApdecuts7YJjDh4?second=27&autoplay=1[label]0:27 Loading a sequence[link end]
[link]video.chemcomp[d]com/watch/qqH5jfPApdecuts7YJjDh4?second=53&autoplay=1[label]0:53 Inspecting sequences with the Sequence Editor[link end]
[link]video.chemcomp[d]com/watch/qqH5jfPApdecuts7YJjDh4?second=88&autoplay=1[label]1:28 Annotating the antibody[link end]
[link]video.chemcomp[d]com/watch/qqH5jfPApdecuts7YJjDh4?second=158&autoplay=1[label]2:38 Antibody Modeler - Single model[link end]
[link]video.chemcomp[d]com/watch/qqH5jfPApdecuts7YJjDh4?second=358&autoplay=1[label]5:58 Antibody Modeler - Multiple models[link end]
[link]video.chemcomp[d]com/watch/qqH5jfPApdecuts7YJjDh4?second=393&autoplay=1[label]6:33 Viewing results in the Database Viewer[link end]
[link]video.chemcomp[d]com/watch/qqH5jfPApdecuts7YJjDh4?second=435&autoplay=1[label]7:15 Inspecting the model in 3D[link end]
[link]video.chemcomp[d]com/watch/qqH5jfPApdecuts7YJjDh4?second=490&autoplay=1[label]8:10 Controlling data with the System Manager[link end]
[link]video.chemcomp[d]com/watch/qqH5jfPApdecuts7YJjDh4?second=547&autoplay=1[label]9:07 Surface analysis with Protein Patches[link end]
[link]video.chemcomp[d]com/watch/qqH5jfPApdecuts7YJjDh4?second=620&autoplay=1[label]10:20 Identifying liabilities using the Selector[link end]
[link]video.chemcomp[d]com/watch/qqH5jfPApdecuts7YJjDh4?second=678&autoplay=1[label]11:18 Rendering residues and atoms[link end]
[link]video.chemcomp[d]com/watch/qqH5jfPApdecuts7YJjDh4?second=742&autoplay=1[label]12:22 Perusing Antibody Project Search[link end]
[link]video.chemcomp[d]com/watch/qqH5jfPApdecuts7YJjDh4?second=808&autoplay=1[label]13:28 Antibody Project Search - Browse[link end]
[link]video.chemcomp[d]com/watch/qqH5jfPApdecuts7YJjDh4?second=832&autoplay=1[label]13:52 Antibody Project Search - Statistics[link end]
[link]video.chemcomp[d]com/watch/qqH5jfPApdecuts7YJjDh4?second=1050&auto]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39491265/HIRqIRk1_G1OvC-on9PUVQ.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/qqH5jfPApdecuts7YJjDh4.html?video_id=39491265&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/vlEw9ZVHD8sYTc-M5ZLVvw/hd.mp4?JCaVYFoCCDJ23wN6y3IFGzbafzr8tXvgHOihoWv93AHG8iNA2B8ADqIFrSr73Y7u7b2YdOI3pQAkbuUZ5svHjAKOAzfxjjoZmiS-eaHD</video:content_loc><video:duration>1465</video:duration><video:tag>Protein Patches</video:tag><video:tag>aggregation</video:tag><video:tag>developability</video:tag><video:tag>Fv</video:tag><video:tag>Antibody Modeler</video:tag><video:tag>antibody modeling</video:tag><video:tag>antibodies</video:tag><video:tag>Fab</video:tag><video:tag>annotations</video:tag><video:tag>annotate</video:tag><video:tag>liabilities</video:tag><video:tag>liability</video:tag><video:tag>Protein Properties</video:tag><video:tag>property</video:tag><video:tag>Project Search</video:tag><video:tag>Antibody Database</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/rPHJGC8VoD21zhgMB4iZns</loc><video:video><video:title>Database AutoPH4: Pharmacophore Analysis of Multiple Protein Structures</video:title><video:description><![CDATA[An automated approach to summarize pocket shapes and binding hot-spots from a collection of protein structures is presented. Pocket shapes are described using pocket volumes derived from Alpha Sites and molecular surfaces. Binding hot-spots are located using pharmacophore features generated by AutoPH4. Collections of pocket volumes and pharmacophores are analyzed using feature densities which map onto a universal grid the fraction of structures that possess a given feature at each point in space. Regions with high pharmacophore feature densities identify the most persistent interaction binding hot-spots over the collection of structures. Pocket volume densities detect and classify binding site regions into core pockets and sub-pocket regions. Fingerprints that represent pocket shape, sub-pocket presence and pharmacophore feature presence are derived and used to cluster and classify multiple protein structures using standard fingerprint clustering tools. Application of the method to fragment-based drug design, minor pocket detection, selectivity mapping, binding-mode classification and custom docking scoring function creation is presented.

Airdate: August 21, 2022]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40549833/h2MjOlBAD83OvARxYI5BNg.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/rPHJGC8VoD21zhgMB4iZns.html?video_id=40549833&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/9Ty0OYtWxudfRGZvSHL65Q/hd.mp4?bqaWqtYE6Em82SZ00N6lO_OV6E8hU3bPBhR5iwVJZ7IvSubTZSL-nG0TUlga-TDoBFePN0fM4FoTReQ4KsjW6Q0Hneg2ZknXH1BX1uHq</video:content_loc><video:duration>2333</video:duration><video:tag>webinar</video:tag><video:tag>drug discovery</video:tag><video:tag>protein structures</video:tag><video:tag>pharmacophore analysis</video:tag><video:tag>binding sites</video:tag><video:tag>protein databases</video:tag><video:tag>AutoPH4</video:tag><video:tag>consensus features</video:tag><video:tag>selectivity mapping</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/tRxcjs5AXmeVMKAd9CitfR</loc><video:video><video:title>How to Align Two Small Molecules Using Flexible Alignment</video:title><video:description><![CDATA[Flexible Alignment is an application for flexibly aligning small molecules. The method accepts as input a collection of small molecules with 3D coordinates and computes a collection of alignments. Each alignment is given a score that quantifies the quality of the alignment in terms of both internal strain and overlap of molecular features. 

[link]share.vidyard[d]com/watch/tRxcjs5AXmeVMKAd9CitfR?second=39[label]0:39 Loading a structure[link end]
[link]share.vidyard[d]com/watch/tRxcjs5AXmeVMKAd9CitfR?second=74[label]1:14 Using Flex Align[link end]




]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/37312281/IhmsA4gUXIr1dIhgKPc3WA.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/tRxcjs5AXmeVMKAd9CitfR.html?video_id=37312281&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/QbWEufYnT_WgJZkCP3JT2A/hd.mp4?bx2rpA-pxRDQBkegAnaEx-CIkGMCFPACe2Sx2wxOcYVwYtF93HxoBNUPksGmVjP_dGez0wLVtm0sWjWRshDs5sauloEPU6GoZ213x4bj</video:content_loc><video:duration>293</video:duration><video:tag>align</video:tag><video:tag>superposing</video:tag><video:tag>aligning</video:tag><video:tag>superposition</video:tag><video:tag>superpose</video:tag><video:tag>FlexAlign</video:tag><video:tag>Flexible Alignment</video:tag><video:tag>molecular overlay</video:tag><video:tag>conformations</video:tag><video:tag>structure overlay</video:tag><video:tag>small molecules</video:tag><video:tag>flex align</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/tfTRG5mGP32f2ADfciTXzB</loc><video:video><video:title>Introduction to MOEsaic for Interactive SAR Analysis</video:title><video:description><![CDATA[This video shows how to upload a dataset to a local MOEsaic instance, and perform basic searches to first identify if a given chemical motif is important to activity and secondly, to find similar compounds based on their Tanimoto score.

[link]video.chemcomp[d]com/watch/tfTRG5mGP32f2ADfciTXzB?second=28&autoplay=1[label]0:28 Uploading a dataset to a local MOEsaic instance [link end]
[link]video.chemcomp[d]com/watch/tfTRG5mGP32f2ADfciTXzB?second=240&autoplay=1[label]4:20 Aligning dataset to a common substructure [link end]
[link]video.chemcomp[d]com/watch/tfTRG5mGP32f2ADfciTXzB?second=300&autoplay=1[label]5:30 Substructure Search to identify if a chemical motif is important to activity [link end]
[link]video.chemcomp[d]com/watch/tfTRG5mGP32f2ADfciTXzB?second=360&autoplay=1[label]6:16 Applying Filters [link end]
[link]video.chemcomp[d]com/watch/tfTRG5mGP32f2ADfciTXzB?second=420&autoplay=1[label]7:05 Changing the Reference Structure [link end]
[link]video.chemcomp[d]com/watch/tfTRG5mGP32f2ADfciTXzB?second=480&autoplay=1[label]8:06 Similarity Search to find similar compounds based on their Tanimoto Score [link end]
]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/46310118/nXkCt-bUrVY-PBE8I-EaKw.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/tfTRG5mGP32f2ADfciTXzB.html?video_id=46310118&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/AI5Qkhej45VNHW7mpVjoBw/hd.mp4?hYPEQTmsFbgQxcWBz_ERYJ7guW5J6OicUuHv6pz2niwtjZ6a-1z6AWPJuHPbVeeGjw5de-75RGv1DZO06z9Q0HWYuXeLS0oJ-2MNj4cy</video:content_loc><video:duration>589</video:duration><video:tag>MOEsaic</video:tag><video:tag>interactive cell analysis</video:tag><video:tag>Tanimoto score</video:tag><video:tag>chemical motifs</video:tag><video:tag>substructure search</video:tag><video:tag>dataset configuration</video:tag><video:tag>similarity search</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/totck7yUHqEmGR1dhfoLQQ</loc><video:video><video:title>MOE license server installation for Windows</video:title><video:description><![CDATA[This video shows how to configure a MOE License Server that allows multiple people to access MOE tokens within the same organization.

[link]video.chemcomp[d]com/watch/totck7yUHqEmGR1dhfoLQQ?second=52&autoplay=1[label]0:52 Verifying contents of the license file[link end]
[link]video.chemcomp[d]com/watch/totck7yUHqEmGR1dhfoLQQ?second=168&autoplay=1[label]2:48 Installing and starting the MOE license service[link end]
[link]video.chemcomp[d]com/watch/totck7yUHqEmGR1dhfoLQQ?second=394&autoplay=1[label]6:34 Verifying the license server is running[link end]
[link]video.chemcomp[d]com/watch/totck7yUHqEmGR1dhfoLQQ?second=420&autoplay=1[label]7:00 Setting up MOE client machines[link end]
]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/45725294/up1LbXT7C4psN-Pl8O7dFw.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/totck7yUHqEmGR1dhfoLQQ.html?video_id=45766669&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/vtcfLKstoBAs7bqkpHe-jA/hd.mp4?jeiLdSpEi_vNBb19u7-JXKyREV17Y2ewVYiSKjdrPa5K8lqzLAy48nzHQ8drhoyefaWl4S1CZWN-s-SXgt0QrKntlVonVVIsjLX174hN</video:content_loc><video:duration>533</video:duration><video:tag>MOE</video:tag><video:tag>installation</video:tag><video:tag>MOE license</video:tag><video:tag>license</video:tag><video:tag>Windows</video:tag><video:tag>license server</video:tag><video:tag>configuration</video:tag><video:tag>FlexNet</video:tag><video:tag>FlexLM</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/undLt7XrNBCj48bbQB3JZA</loc><video:video><video:title>Advanced Protein Alignment and Superposition</video:title><video:description><![CDATA[This video shows how to align and superpose multiple proteins, handle multiple chains, use dendrograms and other visualization tools to help with interactive analyses. 

[link]video.chemcomp[d]com/watch/undLt7XrNBCj48bbQB3JZA?second=57&autoplay=1[label]0:57 Organizing chains in the Sequence Editor[link end]
[link]video.chemcomp[d]com/watch/undLt7XrNBCj48bbQB3JZA?second=100&autoplay=1[label]1:40 Annotating the sequence[link end]
[link]video.chemcomp[d]com/watch/undLt7XrNBCj48bbQB3JZA?second=200&autoplay=1[label]3:20 Displaying sequence similarity in the Sequence Editor[link end]
[link]video.chemcomp[d]com/watch/undLt7XrNBCj48bbQB3JZA?second=250&autoplay=1[label]4:10 Defining alignment groups using Set Up Chains[link end]
[link]video.chemcomp[d]com/watch/undLt7XrNBCj48bbQB3JZA?second=360&autoplay=1[label]6:00 Aligning by sequence only[link end]
[link]video.chemcomp[d]com/watch/undLt7XrNBCj48bbQB3JZA?second=402&autoplay=1[label]6:42 Defining superposition groups using Set Up Chains[link end]
[link]video.chemcomp[d]com/watch/undLt7XrNBCj48bbQB3JZA?second=540&autoplay=1[label]9:00 Exploring structural superposition options[link end]
[link]video.chemcomp[d]com/watch/undLt7XrNBCj48bbQB3JZA?second=608&autoplay=1[label]10:08 Analyzing sequences using Dendrograms[link end]
[link]video.chemcomp[d]com/watch/undLt7XrNBCj48bbQB3JZA?second=695&autoplay=1[label]11:35 Analyzing superposition using Plot RMSD[link end]
[link]video.chemcomp[d]com/watch/undLt7XrNBCj48bbQB3JZA?second=753&autoplay=1[label]12:33 Aligning an additional structure to an existing alignment[link end]
[link]video.chemcomp[d]com/watch/undLt7XrNBCj48bbQB3JZA?second=844&autoplay=1[label]14:04 Defining blocks for group-to-group alignments[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39493356/0_E9wVGJBDWkLdBGcZ0J0w.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/undLt7XrNBCj48bbQB3JZA.html?video_id=39493356&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/O_6zbdvMiIs6_OpZc7xJ8w/hd.mp4?bMJxb9EoCbB6ScjmPiCG91YPW04WLzMU0EaPTcct-qbCP7bEC-rFcQRYlvUxNEQQYMf61Vr7smnEb7XK4c-5K8dAzySJMwH9Mzq9pCgH</video:content_loc><video:duration>978</video:duration><video:tag>alignment</video:tag><video:tag>Align/Superpose</video:tag><video:tag>align</video:tag><video:tag>superposing</video:tag><video:tag>aligning</video:tag><video:tag>superposition</video:tag><video:tag>Sequence Editor</video:tag><video:tag>superpose</video:tag><video:tag>SEQ</video:tag><video:tag>sequence similarity</video:tag><video:tag>RMSD</video:tag><video:tag>subunits</video:tag><video:tag>dendrogram</video:tag><video:tag>multimers</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/uwxhfdw8Zx7BAZ7BbmbvG3</loc><video:video><video:title>Analyzing protein surfaces for excess charge or hydrophobicity using Protein Patches</video:title><video:description><![CDATA[This video shows how to analyze protein surfaces for potential developability issues such as aggregation or solubility. 

[link]video.chemcomp[d]com/watch/uwxhfdw8Zx7BAZ7BbmbvG3?second=53&autoplay=1[label]0:53 Visualizing regions of excess charge or hydrophobicity with Protein Patches[link end]
[link]video.chemcomp[d]com/watch/uwxhfdw8Zx7BAZ7BbmbvG3?second=112&autoplay=1[label]1:52 Analyzing protein patches with the Patch Analyzer[link end]
[link]video.chemcomp[d]com/watch/uwxhfdw8Zx7BAZ7BbmbvG3?second=187&autoplay=1[label]3:07 Generating 2D Maps of Protein Patches[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39493078/7MhvRyyyjp-Br0Bpu8e6Kw.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/uwxhfdw8Zx7BAZ7BbmbvG3.html?video_id=39493078&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/kfIOwqnbrRpl-jYwe89gcw/hd.mp4?jfW8E5R43NFN24dXKUQK_1jBGmI5vT-Ehbd58ChYHzBmLjxU8SfYY4CmlNxi3mNtoFo1FRLdU2p8LJ9LCUwW5pJ6og1d-T6y1NZuyRj8</video:content_loc><video:duration>276</video:duration><video:tag>hydrophobicity</video:tag><video:tag>Protein Patches</video:tag><video:tag>patch analysis</video:tag><video:tag>Protein Patch Analyzer</video:tag><video:tag>aggregation</video:tag><video:tag>Protein Patches 2D Maps</video:tag><video:tag>surface properties</video:tag><video:tag>excess charge</video:tag><video:tag>solubility</video:tag><video:tag>developability</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/w5MMj7j8Kp89D4C65gJAD4</loc><video:video><video:title>🆕 Pharmacophore Search using Extended Hückel Theory</video:title><video:description><![CDATA[This video shows how to leverage the Extended Hückel annotation scheme to encode feature strength as part of a Pharmacophore Search and return hits with novel chemistry.

[link]video.chemcomp[d]com/watch/w5MMj7j8Kp89D4C65gJAD4?second=41&autoplay=1[label]0:41 Launching the Pharmacophore Query Editor [link end]
[link]video.chemcomp[d]com/watch/w5MMj7j8Kp89D4C65gJAD4?second=72&autoplay=1[label]1:12 Generating Pharmacophore Features [link end]
[link]video.chemcomp[d]com/watch/w5MMj7j8Kp89D4C65gJAD4?second=110&autoplay=1[label]1:50 Leveraging Extended Hückel Theory annotation [link end]
[link]video.chemcomp[d]com/watch/w5MMj7j8Kp89D4C65gJAD4?second=125&autoplay=1[label]2:05 Setting strength threshold for ligand donor/acceptor features [link end]
[link]video.chemcomp[d]com/watch/w5MMj7j8Kp89D4C65gJAD4?second=150&autoplay=1[label]2:30 Setting the interaction energy cutoff using a receptor strength multiplier [link end]
[link]video.chemcomp[d]com/watch/w5MMj7j8Kp89D4C65gJAD4?second=305&autoplay=1[label]5:05 Specifying an excluded shape using the Pharmacophore Editor [link end]
[link]video.chemcomp[d]com/watch/w5MMj7j8Kp89D4C65gJAD4?second=327&autoplay=1[label]5:27 Performing a Pharmacophore Search [link end]
[link]video.chemcomp[d]com/watch/w5MMj7j8Kp89D4C65gJAD4?second=426&autoplay=1[label]7:06 Inspecting hits featuring diverse chemistry using the Database Browser [link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/47090602/k9N1xqGcDqkRFECjcKGmYg.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/w5MMj7j8Kp89D4C65gJAD4.html?video_id=47119008&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/t98GyTHsUjQzNIKnAjnj8Q/hd.mp4?CUQpWsnzGlZFJ2JAcmzWa0IvfDkt2_ulc6nqo2fx1r75WhOh7OLtsiDUlxIWn18vGpVPOKY2816G8pki79Y-k4QOmNoIPE2CcfBbYV7d</video:content_loc><video:duration>525</video:duration><video:tag>ligand interactions</video:tag><video:tag>pharmacophore</video:tag><video:tag>EHT</video:tag><video:tag>extended Huckel theory</video:tag><video:tag>pharmacophore search</video:tag><video:tag>unusual chemistries</video:tag><video:tag>quantum approach</video:tag><video:tag>receptor multipliers</video:tag><video:tag>Hückel</video:tag><video:tag>pharmacophore query editor</video:tag><video:tag>PH4</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/ww6HstWLBZEkUw66HjDx7H</loc><video:video><video:title>Modeling Cyclic Peptides with MOE</video:title><video:description><![CDATA[Cyclic peptides have long been of interest as potential therapeutics, but these “big small molecules” present many challenges for modeling. This Webinar highlights a number of MOE tools and techniques that can be applied to modeling this class of molecules. Particular attention is given to the construction of cyclic peptide libraries, including an investigation of their conformational behavior. Approaches to address their chemical stability and permeability is also discussed. Finally, case studies evaluating the interactions between receptors and both wild-type and rationally designed mutants is presented. 

Airdate: April 27, 2023]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40549690/SfHT4kXDu7et8ajqkfCDdw.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/ww6HstWLBZEkUw66HjDx7H.html?video_id=45753618&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/Ynu4er9cX4c7AotDN1OVUA/hd.mp4?bA46YZBeuDDL_fl2oT5N7QEA3um9rTEZW_gauBTAdIjPc39OMO0eh0UYEp_VLKy7ehMVua_PNIrAJAUxPfIaly4N9c7ouY6UoRdKAD0x</video:content_loc><video:duration>2958</video:duration><video:tag>Protein Properties</video:tag><video:tag>Protein Design</video:tag><video:tag>LowModeMD</video:tag><video:tag>Conformational Search</video:tag><video:tag>LowMode</video:tag><video:tag>Macrocycles</video:tag><video:tag>Peptide Modeling</video:tag><video:tag>Cyclic Peptides</video:tag><video:tag>molecular modeling</video:tag><video:tag>protein design</video:tag><video:tag>webinar</video:tag><video:tag>receptor interactions</video:tag><video:tag>stapled peptides</video:tag><video:tag>peptidomimetics</video:tag><video:tag>peptide permeability</video:tag><video:tag>peptide therapeutics</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/xBfx3DkmLV2HVrC3BB8StX</loc><video:video><video:title>Antibody-Antigen Analysis and Mutations</video:title><video:description><![CDATA[This video covers MOE applications for analyzing an Ab-Ag complex to identify CDR residue mutations that improve solubility, reduce liabilities whilst maintaining affinity. 

[link]video.chemcomp[d]com/watch/xBfx3DkmLV2HVrC3BB8StX?second=30&autoplay=1[label]0:30 Loading a PDB complex[link end]
[link]video.chemcomp[d]com/watch/xBfx3DkmLV2HVrC3BB8StX?second=92&autoplay=1[label]1:32 Structure preparation with QuickPrep[link end]
[link]video.chemcomp[d]com/watch/xBfx3DkmLV2HVrC3BB8StX?second=226&autoplay=1[label]3:46 Inspecting sequences with the Sequence Editor[link end]
[link]video.chemcomp[d]com/watch/xBfx3DkmLV2HVrC3BB8StX?second=292&autoplay=1[label]4:52 Annotating the antibody[link end]
[link]video.chemcomp[d]com/watch/xBfx3DkmLV2HVrC3BB8StX?second=370&autoplay=1[label]6:10 Controlling the Ag with the System Manager[link end]
[link]video.chemcomp[d]com/watch/xBfx3DkmLV2HVrC3BB8StX?second=465&autoplay=1[label]7:45 Analyzing key interactions using Protein Contacts[link end]
[link]video.chemcomp[d]com/watch/xBfx3DkmLV2HVrC3BB8StX?second=700&autoplay=1[label]11:40 Analyzing Protein Properties using Surfaces[link end]
[link]video.chemcomp[d]com/watch/xBfx3DkmLV2HVrC3BB8StX?second=835&autoplay=1[label]13:55 Calculating Protein Patches[link end]
[link]video.chemcomp[d]com/watch/xBfx3DkmLV2HVrC3BB8StX?second=933&autoplay=1[label]15:33 Analyzing patches using Protein Patch Analyzer[link end]
[link]video.chemcomp[d]com/watch/xBfx3DkmLV2HVrC3BB8StX?second=1091&autoplay=1[label]18:11 Calculating Protein Properties[link end]
[link]video.chemcomp[d]com/watch/xBfx3DkmLV2HVrC3BB8StX?second=1442&autoplay=1[label]24:02 Virtual mutagenesis using the Protein Builder[link end]
[link]video.chemcomp[d]com/watch/xBfx3DkmLV2HVrC3BB8StX?second=1624&autoplay=1[label]27:04 Virtual mutagenesis using Protein Design[link end]
[link]video.chemcomp[d]com/watch/xBfx3DkmLV2HVrC3BB8StX?second=1949&autoplay=1[label]32:29 Analyzing mutants using the Database Browser[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39491717/oFtGCxMvWKC6iuR0SNHZfQ.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/xBfx3DkmLV2HVrC3BB8StX.html?video_id=39491717&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/0g6_4ShehbTa48vtsjYHTg/hd.mp4?OPpomoVxbvi5_0O31GuvioC0AH_W7ohCoua2ahpTQtKlbcRiRSQxdbiExUdiDmnudHwGrOaKwysL8-2F2f-R5R8n9aah3BwlpHqdb43-</video:content_loc><video:duration>2173</video:duration><video:tag>Protein Patches</video:tag><video:tag>Protein Patch Analyzer</video:tag><video:tag>Fv</video:tag><video:tag>antibodies</video:tag><video:tag>Fab</video:tag><video:tag>annotations</video:tag><video:tag>annotate</video:tag><video:tag>Protein Properties</video:tag><video:tag>property</video:tag><video:tag>antibody</video:tag><video:tag>antigens</video:tag><video:tag>Surfaces</video:tag><video:tag>Protein Contacts</video:tag><video:tag>Protein Builder</video:tag><video:tag>Protein Design</video:tag><video:tag>virtual mutagenesis</video:tag><video:tag>Residue Scan</video:tag><video:tag>mutate</video:tag><video:tag>protein engineering</video:tag><video:tag>affinity</video:tag><video:tag>mutations</video:tag><video:tag>stability</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/xEYETQnHWeuMTPSNjELrwo</loc><video:video><video:title>Creating and Analyzing Focused Mutant Libraries for Protein Engineering</video:title><video:description><![CDATA[Computational techniques for optimizing the affinity of a potential therapeutic protein or antibody are described. Experimental results from phage display may be read into MOE and analyzed to identify promising mutation sites and specific mutations, which can then be explored further individually and in correlation to yield potential new leads with enhanced efficacy. Workflows for these procedures are described and demonstrated.

Airdate: October 28, 2020]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40112578/4U9X17ThO09snXhGN421xQ.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/xEYETQnHWeuMTPSNjELrwo.html?video_id=40112578&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/PJ95dOhOGqM5sZev6nb78A/hd.mp4?rxFywyjmdDSyNq8smOW4Swpl2ARUY9JANQZQcqSinCTnRdT_X3DjPuSK7-3W0efz-4LJ-QfHoxDig39-2G2dxbTlJL72ZX-wglWgCdM9</video:content_loc><video:duration>2807</video:duration><video:tag>Protein Design</video:tag><video:tag>Focused Mutant Libraries</video:tag><video:tag>Protein Engineering</video:tag><video:tag>Computational Phage Display</video:tag><video:tag>Sample Sequence</video:tag><video:tag>Antibody Modeling</video:tag><video:tag>protein interactions</video:tag><video:tag>protein properties</video:tag><video:tag>webinar</video:tag><video:tag>mutation analysis</video:tag><video:tag>simulation techniques</video:tag><video:tag>protein libraries</video:tag><video:tag>computational simulations</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/xZZ88TSs3e54NaX55juGCx</loc><video:video><video:title>Interactive Structure-Based Drug Design</video:title><video:description><![CDATA[This video covers MOE applications for interactive structure-based design, including active site visualization, protein-ligand contact analysis and ligand modification/optimization in the receptor pocket. 

[link]video.chemcomp[d]com/watch/xZZ88TSs3e54NaX55juGCx?second=42&autoplay=1[label]0:42 Loading a PDB Complex[link end]
[link]video.chemcomp[d]com/watch/xZZ88TSs3e54NaX55juGCx?second=90&autoplay=1[label]1:30 Structure preparation with Quickprep[link end]
[link]video.chemcomp[d]com/watch/xZZ88TSs3e54NaX55juGCx?second=216&autoplay=1[label]3:36 Rendering using the System manager[link end]
[link]video.chemcomp[d]com/watch/xZZ88TSs3e54NaX55juGCx?second=276&autoplay=1[label]4:36 Protein-Ligand interaction analysis[link end]
[link]video.chemcomp[d]com/watch/xZZ88TSs3e54NaX55juGCx?second=487&autoplay=1[label]8:07 Binding pocket analysis using surfaces and maps[link end]
[link]video.chemcomp[d]com/watch/xZZ88TSs3e54NaX55juGCx?second=982&autoplay=1[label]16:22 Displaying ligand properties[link end]
[link]video.chemcomp[d]com/watch/xZZ88TSs3e54NaX55juGCx?second=1042&autoplay=1[label]17:22 Modeling a new ligand using the builder[link end]
[link]video.chemcomp[d]com/watch/xZZ88TSs3e54NaX55juGCx?second=1110&autoplay=1[label]18:30 Adjusting torsion angles[link end]
[link]video.chemcomp[d]com/watch/xZZ88TSs3e54NaX55juGCx?second=1266&autoplay=1[label]21:06 Modifying a ligand using fragments[link end]
[link]video.chemcomp[d]com/watch/xZZ88TSs3e54NaX55juGCx?second=1357&autoplay=1[label]22:37 Comparing the analogue to the original co-crystal ligand[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39490583/eQ_zsYL5Y_Okg1DHnYQrGw.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/xZZ88TSs3e54NaX55juGCx.html?video_id=39490583&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/-R22lLx8am6XL2v-UED9cg/hd.mp4?lylKnLIle2gRV3NBaqC_kmnKI6fturemvKplsSLDFAPzOGKVpT9ve7bskzGyDljXfFr2q5o41ZqSJqQX8gav8pdEGCuPaN1_u6rB786v</video:content_loc><video:duration>1427</video:duration><video:tag>Small Molecule Builder</video:tag><video:tag>binding pocket</video:tag><video:tag>active site</video:tag><video:tag>fragments</video:tag><video:tag>optimize</video:tag><video:tag>Ligand Interaction</video:tag><video:tag>optimization</video:tag><video:tag>structure-based drug design</video:tag><video:tag>minimization</video:tag><video:tag>electrostatic maps</video:tag><video:tag>properties</video:tag><video:tag>minimize</video:tag><video:tag>surfaces</video:tag><video:tag>R-vectors</video:tag><video:tag>minimise</video:tag><video:tag>build</video:tag><video:tag>minimisation</video:tag><video:tag>torsion</video:tag><video:tag>dihedral</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/yMJbGiXnfAws3qBNkh78z4</loc><video:video><video:title>MOEsaic: The Application of Matched Molecular Pair Analysis to SAR Exploration</video:title><video:description><![CDATA[With the increasing size of data sets and the parallel development of multiple structural series in medicinal chemistry projects, managing and analyzing structure activity/property relationship data is becoming ever more challenging. Tools and methods for the efficient visualization, analysis and profiling of compounds therefore remain of deep interest. Here, we describe a web-based application, MOEsaic, which enhances typical medicinal chemistry workflows aimed at interrogating the SAR/SPR data through the application of interactive matched molecular pairs (MMP) analysis and R-group profiling. 

Airdate: June 19, 2018]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40112854/YOU-yy3lBvLxmOyGwZh3ig.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/yMJbGiXnfAws3qBNkh78z4.html?video_id=40112854&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/Gpzpvfr_RFR6StKL9n6bDA/hd.mp4?PEpMVh1KHE6zn9UiwMcNrdoszT08lf74ZmxdtetpA5owX8Rxa2EbhDF2leXUPYjRlIzbTByxY9zWBK5tb3Vua5mm5WSiTj9uAhHhUGsy</video:content_loc><video:duration>3315</video:duration><video:tag>alignment</video:tag><video:tag>virtual compounds</video:tag><video:tag>SAR</video:tag><video:tag>project configuration</video:tag><video:tag>structure</video:tag><video:tag>small molecule</video:tag><video:tag>share session</video:tag><video:tag>MOEsaic</video:tag><video:tag>box plot</video:tag><video:tag>scatter plots</video:tag><video:tag>models</video:tag><video:tag>descriptors</video:tag><video:tag>MMP</video:tag><video:tag>R group analysis</video:tag><video:tag>MMP Profile</video:tag><video:tag>Matched Molecular Pairs</video:tag><video:tag>R group profile</video:tag><video:tag>R Group Fragmentation</video:tag><video:tag>Pair Mode view</video:tag><video:tag>activity cliff</video:tag><video:tag>physicochemical space</video:tag><video:tag>chemistry aware filters</video:tag><video:tag>web application</video:tag><video:tag>MACCS fingerprint</video:tag><video:tag>Tanimoto similarity</video:tag><video:tag>webinar</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/yfdzduRZAWueZAwUUCSrZ7</loc><video:video><video:title>Preparing a raw PDB file for use in MOE</video:title><video:description><![CDATA[This video shows how to prepare a raw PDB file for use in MOE for tasks such as interactive analysis or Docking. 

[link]video.chemcomp[d]com/watch/yfdzduRZAWueZAwUUCSrZ7?second=26&autoplay=1[label]0:26 Opening a raw PDB file[link end]
[link]video.chemcomp[d]com/watch/yfdzduRZAWueZAwUUCSrZ7?second=80&autoplay=1[label]1:20 Viewing the active site using Site View[link end]
[link]video.chemcomp[d]com/watch/yfdzduRZAWueZAwUUCSrZ7?second=101&autoplay=1[label]1:41 Structure preparation with QuickPrep[link end]
[link]video.chemcomp[d]com/watch/yfdzduRZAWueZAwUUCSrZ7?second=123&autoplay=1[label]2:03 Review of Quick Prep steps[link end]
[link]video.chemcomp[d]com/watch/yfdzduRZAWueZAwUUCSrZ7?second=220&autoplay=1[label]3:40 Inspecting atom sets corrected during Quick Prep[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39492883/3XIaI3oFP5p9SK2nEfBxJg.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/yfdzduRZAWueZAwUUCSrZ7.html?video_id=39492883&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/H6faIG-Mur4mK9NGfmr3Pw/hd.mp4?t7rSBOjFasi8_-BFNBRC78jxYowXSYZRE0MIsfynLwRZfECCmxiW95bXGr6qDAm2odWcBWbkrhYTG111AeOxivgimc7d7xLQBViUtdKJ</video:content_loc><video:duration>265</video:duration><video:tag>QuickPrep</video:tag><video:tag>PDB</video:tag><video:tag>structure preparation</video:tag><video:tag>prepare</video:tag><video:tag>protein-ligand complex</video:tag><video:tag>MOE</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/z3yNbGHFm1eeMET74CGPrk</loc><video:video><video:title>In Silico Fragment-Based Drug Design: Approaches and Applications</video:title><video:description><![CDATA[Fragment-based drug design (FBDD) is a key approach in the discovery of high-quality drug candidates. As a complement to biophysical FBDD methods, in silico FBDD uses structure-based approaches to rapidly design and screen large libraries of virtual compounds, allowing for the exploration of a much larger chemical space. The webinar describes in silico FBDD methods ranging from scaffold-hopping to fragment linking and growing in the receptor active site. A method for generating a series of closely related derivatives through rule-based medicinal chemistry transformations is presented. The use of pharmacophore models and 2D/3D descriptors to guide in silico FBDD processes is also discussed. 

Airdate: October 21, 2020]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/40110490/taqBRXjyMXdM-p4v78VVmQ.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/z3yNbGHFm1eeMET74CGPrk.html?video_id=40110490&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/D2hoWFOhGEdJK8k9SkBO_g/hd.mp4?9CMX1IVAnGaqhhRnHR6uUSMP9cpaHcpGlbDW_yjWAjsuFmfLuXa5TN9VMZZKFgTIp6eHc1US5mLclM66ZrLm792Ed4ri_SYtktI09EYh</video:content_loc><video:duration>2680</video:duration><video:tag>combinatorial library</video:tag><video:tag>combinatorial enumeration</video:tag><video:tag>analogs</video:tag><video:tag>analogues</video:tag><video:tag>grow</video:tag><video:tag>R-groups</video:tag><video:tag>fragment-based</video:tag><video:tag>subpocket</video:tag><video:tag>fragments</video:tag><video:tag>FBDD</video:tag><video:tag>growing</video:tag><video:tag>linking</video:tag><video:tag>link</video:tag><video:tag>linkers</video:tag><video:tag>connecting</video:tag><video:tag>connect</video:tag><video:tag>rule-based</video:tag><video:tag>medicinal chemistry</video:tag><video:tag>bioisosteres</video:tag><video:tag>bioisosteric replacements</video:tag><video:tag>scaffold hopping</video:tag><video:tag>substructure</video:tag><video:tag>scaffolds</video:tag><video:tag>webinar</video:tag></video:video></url><url><loc>https://video.chemcomp.com/watch/zY1HEV64W34WFV51pUZwSE</loc><video:video><video:title>Fragment Based Drug Design - Combinatorial Builder</video:title><video:description><![CDATA[This video covers the Fragment-Based Drug Design tools in MOE, specifically using the Combinatorial Builder for growing a ligand at multiple points simultaneously. 

[link]video.chemcomp[d]com/watch/zY1HEV64W34WFV51pUZwSE?second=32&autoplay=1[label]0:32 Loading a structure[link end]
[link]video.chemcomp[d]com/watch/zY1HEV64W34WFV51pUZwSE?second=80&autoplay=1[label]1:20 Structure preparation with QuickPrep[link end]
[link]video.chemcomp[d]com/watch/zY1HEV64W34WFV51pUZwSE?second=190&autoplay=1[label]3:10 Rendering using the System Manager[link end]
[link]video.chemcomp[d]com/watch/zY1HEV64W34WFV51pUZwSE?second=224&autoplay=1[label]3:44 Adjusting the Hydrogens display=[link end]
[link]video.chemcomp[d]com/watch/zY1HEV64W34WFV51pUZwSE?second=234&autoplay=1[label]3:54 Binding pocket analysis using Surfaces[link end]
[link]video.chemcomp[d]com/watch/zY1HEV64W34WFV51pUZwSE?second=294&autoplay=1[label]4:54 Identifying connections with Ligand R-Vectors[link end]
[link]video.chemcomp[d]com/watch/zY1HEV64W34WFV51pUZwSE?second=335&autoplay=1[label]5:35 Setting up the Combinatorial Builder panel[link end]
[link]video.chemcomp[d]com/watch/zY1HEV64W34WFV51pUZwSE?second=447&autoplay=1[label]7:27 Minimizing and scoring newly generated ligands[link end]
[link]video.chemcomp[d]com/watch/zY1HEV64W34WFV51pUZwSE?second=490&autoplay=1[label]8:10 Define connections to associate R-group libraries[link end]
[link]video.chemcomp[d]com/watch/zY1HEV64W34WFV51pUZwSE?second=650&autoplay=1[label]10:50 Rank ordering results using the Database Viewer[link end]
[link]video.chemcomp[d]com/watch/zY1HEV64W34WFV51pUZwSE?second=682&autoplay=1[label]11:22 Qualitative analysis using the Database Browser[link end]]]></video:description><video:thumbnail_loc>https://cdn.vidyard.com/thumbnails/39492596/bI_rbvayWeUxWJv25mqVbw.png</video:thumbnail_loc><video:player_loc allow_embed="yes">https://play.vidyard.com/zY1HEV64W34WFV51pUZwSE.html?video_id=39492596&amp;amp;</video:player_loc><video:content_loc>https://cdn.vidyard.com/videos/ZDSam8pP_ickT9o_PHgAbQ/hd.mp4?rouyxJKYYLUN2Zt-2q-y1ezyXQkRm8TmBv3kS2ZSLgVDIkHH4jPTC0LMaL6rzNgRfziqFhrjfxPK1ZVq5nOnBLY3c5r6dnPkoAGVitQa</video:content_loc><video:duration>758</video:duration><video:tag>combinatorial library</video:tag><video:tag>combinatorial enumeration</video:tag><video:tag>analogs</video:tag><video:tag>analogues</video:tag><video:tag>grow</video:tag><video:tag>R-groups</video:tag><video:tag>fragment-based</video:tag><video:tag>subpocket</video:tag><video:tag>fragments</video:tag><video:tag>FBDD</video:tag><video:tag>growing</video:tag></video:video></url><url><loc>https://video.chemcomp.com/</loc></url><url><loc>https://video.chemcomp.com/categories/3d-molecular-visualization</loc></url><url><loc>https://video.chemcomp.com/categories/structure-based-design</loc></url><url><loc>https://video.chemcomp.com/categories/antibody-and-biologics-design-2</loc></url><url><loc>https://video.chemcomp.com/categories/moesaic-sar-explorer-2</loc></url><url><loc>https://video.chemcomp.com/categories/ligand-based-design-2</loc></url><url><loc>https://video.chemcomp.com/categories/protein-dna-rna-modeling-2</loc></url><url><loc>https://video.chemcomp.com/categories/virtual-screening-2</loc></url><url><loc>https://video.chemcomp.com/categories/fragment-based-discovery-2</loc></url><url><loc>https://video.chemcomp.com/categories/structural-bioinformatics-2</loc></url><url><loc>https://video.chemcomp.com/categories/molecular-simulations-2</loc></url><url><loc>https://video.chemcomp.com/categories/peptide-modeling-2</loc></url><url><loc>https://video.chemcomp.com/categories/structural-biology-2</loc></url><url><loc>https://video.chemcomp.com/categories/cheminformatics-and-qsar-2</loc></url><url><loc>https://video.chemcomp.com/categories/customization-and-deployment-2</loc></url><url><loc>https://video.chemcomp.com/categories/psilo-structure-database</loc></url><url><loc>https://video.chemcomp.com/categories/newly-added-videos</loc></url></urlset>