Chemoinformatics

The EU themes are as follows:

A theoretical section dedicated to chemoinformatics

A theoretical section devoted more specifically to modeling tools for drug design

Hourly volumes* :

CM: 15 H 

TD: 5 H

A practical section with computer work

Based on knowledge of molecular interactions and elements of biochemistry and structural biology, the aim is to give students hands-on experience on Chemoinformatics and molecular modeling workstations. The limitations and possibilities of various software packages will be explored.

A degree in chemistry or biology

Final written test of 2 hours.

1. CHEMICAL MOLECULE

Representation and research of structures and substructures.

Similarity search (2D / 3D), clustering and diversity analysis.

Search of chemical molecules in patent databases or chemical reactions.

1. ENERGY INTERACTIONS

Molecular interactions, docking, molecular mechanics, molecular dynamics. Qasr 3D, ADMET.

Notions of structural biology of macromolecules.

3.Structure and Ligand based drug design.

Introduction to Fragment based drug-design.

TD: 5H

Several case studies will be possible:

Design of a virtual library to inhibit protein-protein interactions.

Kinase inhibitors, design and medicinal chemistry

Administrative contact(s) :

Secretariat Master Chemistry

https://master-chimie.edu.umontpellier.fr/