Chem informatics

The EU's thematic areas are as follows:

A theoretical section on chemoinformatics

A theoretical section focused specifically on modeling tools for drug design

Hourly Volumes*:

CM: 3:00 p.m. 

TD: 5 hours

A section focused on practical skills, including computer work

Drawing on knowledge of molecular interactions, as well as concepts in biochemistry and structural biology, the goal is to provide students with hands-on experience using software tools in chemoinformatics and molecular modeling. Students will thus gain an understanding of the limitations and capabilities of various software programs.

A bachelor's degree in chemistry or biology

2-hour final written exam.

1. CHEMICAL MOLECULE

Representation and research on structures and substructures.

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

Search for chemical molecules or chemical reactions in patent databases.

1. ENERGY INTERACTIONS

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

Concepts in the 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):

Master's in Chemistry Office

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