Mardi 21 janvier 2020, 10h30
Faculté des Sciences et des Techniques de l'Université de Nantes
Laboratoire CEISAM, Salle Marie Curie
IN SILICO DRUG DISCOVERY: OPPORTUNITIES FOR CHALLENGING TARGETS AND PROTEIN-PROTEIN INTERACTIONS
Maria A. Miteva, PhD, HDR
Inserm U1268 “Medicinal Chemistry and Translational Research”
CNRS UMR 8038 CiTCoM - Univ. de Paris, Faculté de Pharmacie,
4 av de l'Observatoire, 75270 Paris cedex 06
Résumé :
Drug discovery is a very a long and cost process and in silico screening approaches play a key role to facilitate the identification of new bioactive compounds for challenging targets and protein-protein interactions (PPI). Along this line, a free web-based protocol for virtual screening implemented in the freely accessible platform RPBS that includes ADME-Tox filtering (FAF-Drugs4), docking-based virtual screening (MTiOpenScreen) and a molecular mechanics optimization (AMMOS2) will be presented. We will focus on two chemical libraries dedicated to screen PPI: a virtual library iPPI-lib available at MTiOpenScreen and a chemical compound collection Fr-PPIChem available for French laboratories upon request from the consortium PPIChem. Two examples for successful application of in silico screening to discover inhibitors of PPI targeting angiogenesis will be discussed.
Contact : jean-yves.le-questel@univ-nantes.fr
