Teaching Material

Molecular modeling & Computer-aided Drug Design Lectures (Presentations and Demo)

Maestro GUI: Sketching, molecular visualization, build/edit molecule

Small molecules structural databases

Basics of Protein Homology modeling

Demo of Protein Homology modeling

Basics of Binding site Identification

Demo of Binding site Identification

Structure-based Virtual screening to prioritizing the molecules

De-novo drug design, Reaction based enumeration, combinatorial library design, Bioisosteric modification, Shape-based screen, Core hopping, PK properties, Ligand Designer

Structure-based Virtual screening - Basics and Demo of Molecular Docking

Induced-fit docking (Flexible Receptor Docking)

Protein Homology modeling - Basics and Demo

Molecular dynamics simulations - Basics and Demo on Desmond

Schrodinger software tutorials

Maestro visualizer Tutorial

Ligand preparation: LigPrep Tutorial

Protein Preparation Wizard Tutorial

Receptor Grid Generation Tutorial

Molecular docking SP Tutorial

Molecular Docking Analysis Tutorial

Molecular docking XP Analysis Tutorial

Prime Protein homology Modeling Tutorial

Phase Pharmacophore and Database screening Tutorial

Field-based / Atom-based 3D-QSAR Tutorial

Desmond MD simulation and Analysis Tutorial

De-Novo Fragment based Drug Design Tutorial