Program :
An integrated analysis of the results of the different projects [combining molecular modeling on a target to assess its flexibility, selection of candidate molecules by statistical filtering approaches to create an optimized chemical library and virtual screening (ligand-based and structure-based) of the target by its molecules to predict inhibitor molecules from the optimized chemical library], will be performed by the students in order for them to gain hands-on experience on an in silico drug design project. This target and molecules are treated and analyzed in a concrete way in the form of projects or reports during different modules of the semester. The objective of this project is for the students to link the different approaches studied and projects obtained on the same system in order to understand the complementarity and the finality of these approaches for a complete in silico drug design project.

Targeted skills :
Know how to apply, analyze and combine the different steps of a drug design protocol Know a drug design protocol to identify new inhibitors of a target of interest
At the end of the semester, students combine and analyze the results of different projects obtained on the same target system in order to understand the complementarity and the purpose of the approaches studied in the M2 core curriculum. Know how to develop an optimized pipeline to identify new inhibitors of a given target, optimize and combine the different tools needed in a drug design protocol.
As part of this module, depending on the year, if the D3R Grand Challenge is offered, students have the opportunity to participate in the D3R Grand Challenge, which is the international Drug Design Challenge hosted by the University of California, San Diego. Its goal is to predict the position of small molecules in the binding site of a given protein and to predict the affinity of small molecules for that same protein. https://drugdesigndata.org/about/grand-challenge