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Small Molecule Drug Discovery

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Introduction to Structure Preparation and Visualization
Preparation and visualization of ligand and protein structures in Maestro.
Tutorial View
Structure-Based Virtual Screening using Glide
Prepare receptor grids for docking, dock molecules and examine the docked poses
Tutorial View
Structure-Based Lead Optimization with Glide and MM-GBSA
Optimize binding poses, investigate core constraints, and rank-order a congeneric series of inhibitors
Tutorial View
Accounting for Protein Flexibility
Soften potentials in Glide, evaluate PDB temperature factors, align binding sites, and run induced-fit docking for side...
Tutorial View
BACE1 Inhibitor Design Using Free Energy Perturbation
Prepare, run, and analyze a free energy perturbation (FEP) simulation for a series of BACE1 inhibitors using FEP+.
Tutorial View
Ligand-Based Virtual Screening Using Phase
Create and analyze pharmacophore hypotheses from congeneric and diverse ligand sets
Tutorial View
Structure-Based Virtual Screening Using Phase
Create and analyze pharmacophore models generated from a protein-ligand complex
Tutorial View
Enumeration Tools for Library Design
Use enumeration tools to design libraries for lead optimization of a CDK2 inhibitor
Tutorial View
Covalent Docking for Virtual Screening and Pose Prediction
Dock a set of ligands that bind covalently to the receptor, using predefined or custom reaction chemistry.
Tutorial View
Rapid Screening of Chemical Libraries with GPU Shape
Perform rapid shape-based screening of a 20,000 compound chemical library with GPU Shape.
Tutorial View
Cross-Docking with IFD-MD
Using IFD-MD to generate a predicted binding pose of a known active compound using a holo crystal structure solved with...
Tutorial View
Absolute Binding Free Energy Perturbation to Postprocess Docking Results
Use Absolute Binding Free Energy calculations to enrich virtual screening results.
Tutorial View
WScore Evaluation of HSP90 Ligands
Build and use WScore models to evaluate Hsp90 ligands.
Tutorial View
Evaluating Large Ligand Libraries with Active Learning Glide
Set up a virtual screen to analyze a 1M ligand library from using Active Learning Glide.
Tutorial View
Training and Evaluating ADMET Models with DeepChem/AutoQSAR
Build and test two models for predicting aqueous solubility using a large dataset
Tutorial View
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