Chemoinformatics

The themes of the EU are the following:

A theoretical part dedicated to chemoinformatics

A theoretical part dedicated more specifically to modeling tools for drug design

Hourly volumes* :

CM : 15 H 

TD : 5 H

A part dedicated to the practical aspect with work on computers

Based on knowledge of molecular interactions, elements of biochemistry and structural biology, the objective is to give students practical experience on Chemoinformatics and molecular modeling workstations. The limitations and possibilities of several software packages will be discussed.

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/