Skip to Main content Skip to Navigation
Master Thesis

Conception d'un logiciel de docking et applications dans la recherche de nouvelles molécules actives

Abstract : The pharmaceutical industry has been facing several challenges during the last years, and the optimization of their drug discovery pipeline is believed to be the only viable solution. High-throughput techniques, including computational approaches such as virtual screening or rational drug design, are now routinely used to guide drug discovery. Both rely on the prediction of the molecular interaction occurring between drug-like molecules and a therapeutically relevant target. A new docking software is introduced in this thesis : EADock. This hybrid evolutionary algorithm uses two fitness functions, and rely on CHARMM. Its docking efficiency was shown on 37 crystallized protein-ligand complexes. It has been used in a fragment-based rational drug design approach, leading to the successful design of new peptidic ligands for the a integrin and for the human PPARα. In both cases, the designed peptides presented activities comparable to that of well established ligands.
Document type :
Master Thesis
Complete list of metadata

Cited literature [86 references]  Display  Hide  Download

https://dumas.ccsd.cnrs.fr/dumas-01115990
Contributor : Jean-Hugues Morneau <>
Submitted on : Thursday, February 12, 2015 - 11:53:52 AM
Last modification on : Tuesday, May 11, 2021 - 11:36:17 AM

Identifiers

  • HAL Id : dumas-01115990, version 1

Citation

Aurélien Grosdidier. Conception d'un logiciel de docking et applications dans la recherche de nouvelles molécules actives. Sciences pharmaceutiques. 2007. ⟨dumas-01115990⟩

Share

Metrics

Record views

279

Files downloads

5874