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Small Molecule Drug Discovery

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A Chemist's Guide to Maestro
Basic Maestro tasks useful for medicinal chemists during idea generation and lead optimization.
Tutorial View
Enumeration Tools for Library Design
Use enumeration tools to design libraries for lead optimization of a CDK2 inhibitor
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Introduction to Structure Preparation and Visualization
Preparation and visualization of ligand and protein structures in Maestro.
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
Forming Protein-Ligand Interactions with the Ligand Designer
Form protein-ligand interactions and optimize a hit molecule with the Ligand Designer.
Tutorial View
WaterMap-Guided Lead Optimization with the Ligand Designer
Displace an unstable water an optimize a hit molecule with the Ligand Designer.
Tutorial View
Introduction to Geometry Optimizations, Functionals and Basis Sets
Perform geometry optimizations on simple organic molecules and learn basics regarding functionals and basis sets.
Tutorial View
Locating Transition States: Part 1
Locate a transition state (TS) for a typical organometallic reaction via three methods: standard TS search, coordinate...
Tutorial View
Building Homology Models with the Multiple Sequence Viewer/Editor
Build and refine a homology model with the MSV.
Tutorial View
Batch Homology Modeling Using the Multiple Sequence Viewer/Editor
Build multiple homology models using a single template with the MSV.
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Identifying Binding Site Requirements and Lead Optimization with WaterMap
Examine results from WaterMap and WM/MM scoring to identify unstable waters and evaluate ligand binding.
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Target Analysis with SiteMap and WaterMap
Identify potential active sites on a receptor
Tutorial View
Conformational Analysis for Small Molecules Using MacroModel and ConfGen
Investigate torsional profiles for related small molecules and how conformation affects intra- and intermolecular...
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
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Structure-Based Virtual Screening using Glide
Prepare receptor grids for docking, dock molecules and examine the docked poses
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Membrane-Bound FEP+ with A2A
Prepare, run, and analyze a free energy perturbation (FEP) simulation with a membrane-bound protein for a series of A2A...
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
Rapid Screening of Chemical Libraries with GPU Shape
Perform rapid shape-based screening of a 20,000 compound chemical library with GPU Shape.
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Locating Transition States: Part 2
Demonstrate how to use a known transition state to locate the transition state of a similar reaction.
Tutorial View
Chimeric Homology Modeling Using the Multiple Sequence Viewer/Editor
Build a chimeric homology model using the Multiple Sequence Viewer/Editor (MSV).
Tutorial View
Heteromultimer Homology Modeling with the Multiple Sequence Viewer/Editor
Build a heteromultimer homology model of human hemoglobin from a bar-head goose hemoglobin structure.
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Structure-Based Virtual Screening Using Phase
Create and analyze pharmacophore models generated from a protein-ligand complex
Tutorial View
Ligand-Based Virtual Screening Using Phase
Create and analyze pharmacophore hypotheses from congeneric and diverse ligand sets
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
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