Chemoinformatics

The EU themes are as follows:

A theoretical section dedicated to chemoinformatics

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

Hourly volumes*:

CM: 3 p.m. 

Tutorial: 5 hours

A section dedicated to practical skills with computer work

Based on knowledge of molecular interactions, biochemistry, and structural biology, the objective is to give students practical experience working with chemoinformatics and molecular modeling software. Students will learn about the limitations and possibilities of various software programs.

A bachelor's degree in chemistry or biology

Two-hour final written exam.

1. CHEMICAL MOLECULE

Representation and research of structures and substructures.

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

Search for chemical molecules in patent databases or chemical reactions.

1. ENERGY INTERACTIONS

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

Concepts of structural biology of macromolecules.

3. Structure and ligand-based drug design.

Introduction to Fragment-based drug design.

Tutorial: 5 hours

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):

Master's Program in Chemistry Secretariat

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