Training
Small Molecule Drug Discovery
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Conformational Analysis for Small Molecules Using MacroModel and ConfGen
Investigate torsional profiles for related small molecules and how conformation affects intra- and intermolecular...
Enumeration Tools for Library Design
Use enumeration tools to design libraries for lead optimization of a CDK2 inhibitor
WaterMap-Guided Lead Optimization with the Ligand Designer
Displace an unstable water an optimize a hit molecule with the Ligand Designer.
Forming Protein-Ligand Interactions with the Ligand Designer
Form protein-ligand interactions and optimize a hit molecule with the Ligand Designer.
WScore Evaluation of HSP90 Ligands
Build and use WScore models to evaluate Hsp90 ligands.
Evaluating Large Ligand Libraries with Active Learning Glide
Set up a virtual screen to analyze a 1M ligand library from using Active Learning Glide.
Training and Evaluating ADMET Models with DeepChem/AutoQSAR
Build and test two models for predicting aqueous solubility using a large dataset
Batch Homology Modeling Using the Multiple Sequence Viewer/Editor
Build multiple homology models using a single template with the MSV.
Building Homology Models with the Multiple Sequence Viewer/Editor
Build and refine a homology model with the MSV.
Rigid and Relaxed Coordinate Scans
Explore potential energy surfaces using rigid and relaxed coordinate scans.