Rebroadcast: Small Molecule Virtual Screening

 Oct 05, 2021  |   12:01 AM   |  Viewing Available Until Oct 12, 2021  Small Molecules

Virtual Screening Compound Libraries / Descriptors, Fingerprints and QSPR Modeling / Pharmacophore Modeling / Template-based Docking / Compound Design

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Rebroadcast: Antibody Modeling and Developability

 Oct 06, 2021  |   12:01 AM   |  Viewing Available Until Oct 13, 2021  Biologics

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

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Introduction to PSILO

 Oct 07, 2021  |  11:00 to 12:00  |  Eastern (NY) Time  Small Molecules

Macromolecular Repository / 3D Query Searching / Pocket Similarity / Display Electron Density / Central Repository / Specialized Protein Databases

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Rebroadcast: Cheminformatics and QSAR

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

MOE databases / Calculated Descriptors / Fingerprints / QSAR Modeling / Binary QSAR / Similarity Searching / Consensus Modeling

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Rebroadcast: Quantitative Predictions of Protein Solubility Using a QSPR Approach

 Oct 20, 2021  |   12:01 AM   |  Viewing Available Until Oct 27, 2021  Biologics

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

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Peptide Modeling and Docking

 Oct 21, 2021  |  11:00 to 12:00  |  Eastern (NY) Time  Peptides

Structure Preparation / Protein-Peptide Interaction Analysis / Conformational Searching / Protein-Peptide Docking / Protein-Ligand Interaction Fingerprints

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Rebroadcast: Structure-Based Drug Design and Ligand Modification

 Nov 02, 2021  |   12:01 AM   |  Viewing Available Until Nov 09, 2021  Small Molecules

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

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Rebroadcast: Protein-Protein Docking and Epitope Analysis

 Nov 03, 2021  |   12:01 AM   |  Viewing Available Until Nov 10, 2021  Biologics

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

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Reverse Fingerprints (IV): Application to Motif Detection and Pharmacophore Query Generation

 Nov 04, 2021  |  11:00 to 11:45  |  Eastern (NY) Time  Small Molecules

Molecular Fingerprints / Structural Motif Detection / Pharmacophore Queries / Fingerprint Bit Visualization

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Rebroadcast: Free Energy Calculations with Thermodynamic Integration in MOE using AMBER

 Nov 16, 2021  |   12:01 AM   |  Viewing Available Until Nov 23, 2021  Small Molecules

Thermodynamic Integration / Free Energy Calculation / FEP / AMBER / Binding Affinity

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Rebroadcast: Developability Assessment and Property Prediction by pH-Dependent Conformational Sampling

 Nov 17, 2021  |   12:01 AM   |  Viewing Available Until Nov 24, 2021  Biologics

Antibody Modeling / Developability Assessment / Solubility and Aggregation Prediction / Titration, pI, and pKa Calculation

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Modeling PROTAC-Mediated Targeted Protein Degradation: Case Studies and Recent Developments

 Nov 18, 2021  |  11:00 to 11:45  |  Eastern (NY) Time  Small Molecules

Targeted Protein Degradation / PROTACs / Ternary Complex Modeling / Protein-Protein Docking

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

 Nov 30, 2021  |   12:01 AM   |  Viewing Available Until Dec 07, 2021  Small Molecules

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

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

 Dec 01, 2021  |   12:01 AM   |  Viewing Available Until Dec 08, 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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Protein Surface Charge and Hydrophobic Patch Analysis

 Dec 02, 2021  |  11:00 to 11:45  |  Eastern (NY) Time  Biologics

Protein Patch Analysis / Protein Interaction Hot Spots / Antibodies and Related Derivatives / Interaction Sites / 2D Patch Depiction / Comparative Analysis / Key Active Regions

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Structure-Based Molecular Transformations

 Dec 09, 2021  |  11:00 to 12:00  |  Eastern (NY) Time  Small Molecules

Medicinal Chemistry Transformations / Bioisosteres / Lead Optimization / Ligand Ranking and Scoring / Structure-Based Design / Ligand Synthetic Accessibility

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