Rebroadcast: MOEsaic: Mining Activity Data to Guide a Medicinal Chemistry Campaign

 Jan 19, 2021  |   12:01 AM   |  Viewing Available Until Jan 26, 2021  Small Molecules

Activity Data Mining / SAR / Matched Molecular Pairs / R-group Analysis / R-group Profiling / Free-Wilson Analysis / Compound Suggestions

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Rebroadcast: Structure-Based Drug Design and Ligand Modification

 Jan 20, 2021  |   12:01 AM   |  Viewing Available Until Jan 27, 2021  Small Molecules

Molecular Surfaces and Maps / Ligand Interactions / Docking / Ligand Optimization / Ligand Selectivity / Protein Alignments and Superposition

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Reverse Fingerprints (III): Ligand-Based Pharmacophores and Virtual Binding Pockets

 Jan 21, 2021  |  11:00 to 11:45  |  Eastern (NY) Time  Small Molecules

Molecular Fingerprints / Pharmacophore Elucidation / 3D Query Generation / Ligand-Based Drug Design / Virtual Pocket, vHTS

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 This is part of the Biologics by Design Event.

Biologics: Protein Alignments, Modeling and Docking

 Jan 28, 2021  |  10:00 to 11:00  |  Berlin Time  Biologics

Protein Alignments and Superposition / Loop and Linker Modeling / Homology Modeling / Protein- Protein Docking / Protein Solubility Analysis / 2D Hot Spot Mapping / PLIF / Biologics QSAR Modeling


Antibody Modeling and Protein Engineering

 Jan 28, 2021  |  11:15 to 12:15  |  Berlin Time  Biologics

Protein Engineering / Protein Properties / Developability / Hot Spot Analysis / Antibody Modeling / Humanization / Molecular Surfaces

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Rebroadcast: Advanced Small Molecule Docking

 Feb 09, 2021  |   12:01 AM   |  Viewing Available Until Feb 16, 2021  Small Molecules

Structure Preparation / Protein Binding Site Visualization / Template-Based Docking / Covalent Docking / Pharmacophores / Protein-Ligand Interaction Fingerprints (PLIF) / Multiple Processor Calculations

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Rebroadcast: From Structure to Dynamics Simulation: Workflow for Preparing, Running and Visualizing MD Trajectories

 Feb 10, 2021  |   12:01 AM   |  Viewing Available Until Feb 17, 2021  Biologics Small Molecules

Structure Preparation / Force Field / Solvation / AMBER / NAMD / Visualization / Player

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LowModeMD: Conformational Search of Macrocycles and Protein Loops

 Feb 11, 2021  |  11:00 to 11:45  |  Eastern (NY) Time  Small Molecules

Conformational Search / Molecular Dynamics / Macrocycles / Loop Modeling

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Rebroadcast: Protein Engineering and Affinity Modeling

 Feb 23, 2021  |   12:01 AM   |  Viewing Available Until Mar 02, 2021  Biologics

Protein Engineering / Protein Properties / Developability / Hot Spot Analysis

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Rebroadcast: The Application of Docking and Fragment Replacement to Structure-Based Drug Design

 Feb 24, 2021  |   12:01 AM   |  Viewing Available Until Mar 03, 2021  Small Molecules

Docking / Pharmacophore Modeling / Fragment-Based Design / Scaffold Replacement / Protein-Ligand Interaction Fingerprints (PLIF)

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The Application of Small-Molecule Alignments, Pharmacophores and Fingerprint Searching in LBDD

 Feb 25, 2021  |  11:00 to 11:45  |  Eastern (NY) Time  Small Molecules

Molecular Databases, Conformational Searching, Small-Molecule Superpositions / Flexible Alignment / Pharmacophore Modeling and Searching / Molecular Fingerprints

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Rebroadcast: Peptide Modeling, Conformational Searching and Docking

 Mar 02, 2021  |   12:01 AM   |  Viewing Available Until Mar 09, 2021  Peptides

Structure preparation / Non-natural amino acids / Conformational searching / Distance restraints / Peptide-protein docking / Protein-ligand interaction fingerprints

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Rebroadcast: LowModeMD: Conformational Search of Macrocycles and Protein Loops

 Mar 03, 2021  |   12:01 AM   |  Viewing Available Until Mar 10, 2021  Small Molecules

Conformational Search / Molecular Dynamics / Macrocycles / Loop Modeling

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Rebroadcast: Antibody Modeling and Developability

 Mar 16, 2021  |   12:01 AM   |  Viewing Available Until Mar 23, 2021  Biologics

Protein Annotation / Protein Patches / Virtual Mutagenesis / Antibody Homology Modeling / Protein Properties / Developability

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Rebroadcast: Small Molecule Virtual Screening

 Mar 17, 2021  |   12:01 AM   |  Viewing Available Until Mar 24, 2021  Small Molecules

MOE Databases / Descriptors / Fingerprints / QSPR Modeling / Pharmacophore Modeling / Template-Forced Docking / Scaffold Replacement / MedChem Transformations

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Mixed QM/MM methods: MOE and ONIOM

 Mar 18, 2021  |  11:00 to 11:30  |  Eastern (NY) Time  Small Molecules

Mixed methods / Quantum Mechanics / Molecular Mechanics / Gaussian / ONIOM

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Rebroadcast: Protein-Protein Docking and Epitope Analysis

 Mar 30, 2021  |   12:01 AM   |  Viewing Available Until Apr 06, 2021  Biologics

Protein-Protein Docking / Molecular Surfaces / Protein Patches / Interaction Fingerprints / Clustering / Epitope Analysis

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Rebroadcast: PSILO: Mining of Biomolecular Data Through an Intuitive Web-Based Platform

 Mar 31, 2021  |   12:01 AM   |  Viewing Available Until Apr 07, 2021  Small Molecules

Macromolecular repository / 3D query searching / Pocket similarity / Display electron density / Central repository / Specialized protein databases

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Structure Refinement Using Electron Density and Solvent Analysis

 Apr 01, 2021  |  11:00 to 12:00  |  Eastern (NY) Time  Small Molecules

Structure Preparation / Sidechain Rotamer Exploration / Electron Density Maps / X-Ray / CryoEM / Solvent Analysis with 3D-RISM

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Rebroadcast: Solvent Analysis for Lead Optimization

 Apr 21, 2021  |   12:01 AM   |  Viewing Available Until Apr 28, 2021  Small Molecules

Solvent Analysis / 3D-RISM / Lead Optimization / Water Placement

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Quantitative Predictions of Protein Solubility using a QSPR Approach

 Apr 22, 2021  |  11:00 to 11:45  |  Eastern (NY) Time  Biologics

Homology Modeling / Protein Properties Calculations / QSAR/QSPR Modeling / Protein Patch Analysis

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Rebroadcast: In Silico Fragment-Based Drug Design: Approaches and Applications

 Jun 17, 2021  |   12:01 AM   |  Viewing Available Until Jun 24, 2021  Small Molecules

Scaffold Replacement / Fragment Linking / Ligand Growing / R-Group Screening / Medicinal Chemistry Transformations / Combinatorial Fragment Libraries / Pharmacophore Models / Fragment Databases

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