

Computer-Aided Drug Design Teaching

Web site for the Computer-Aided Drug Design lecture and practices provided by the Computer-Aided Molecular Engineering Group of the University of Lausanne and the Molecular Modelling Group of the SIB Swiss Institute of Bioinformatics.
To follow the exercises, please, install the "current production release" version of UCSF ChimeraX by following this link: Download UCSF ChimeraX.
To follow the exercises, please, install the "current production release" version of UCSF ChimeraX by following this link: Download UCSF ChimeraX.
Lecture
The PDF file of the lecture's slides can be found for Session 1, Session 2, Session 3 and 4, Session 5 and Session 6.
Prologue: molecular representations
Introduction to (computer-aided) drug design
Origin of 3D structures
Molecular recognition
Binding free energy estimation
Introduction to molecular docking
Introduction to molecular (virtual) screening
Short introduction on target prediction of small molecules
Introduction to ADME, pharmacokinetics, druglikeness
Short introduction to bioisosterism

Practice
The PDF file of the practice booklet can be found here.
Practice session 1: Introduction to UCSF Chimera
Exercise 1. First steps with UCSF ChimeraXExercise 2. Advanced surface options
Exercise 3. Lighting, cueing and shadow effects
Exercise 4. Comparing structures
Practice session 2. Ligand-protein docking
Exercise 5. Molecular Docking into the protein c-METExercise 6. Structure-based optimization of c-MET inhibitors