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Conference papers

A Framework for Inverse Virtual Screening Large-Scale Protein Targets Identification

Romain Vasseur Stéphanie Baud 1 Luiz Angelo Steffenel 2 Xavier Vigouroux Laurent Martiny 3 M. Krajecki 2 Manuel Dauchez 1
1 MEDyC - Matrice extracellulaire et dynamique cellulaire - UMR 7369
2 CRESTIC - Centre de Recherche en Sciences et Technologies de l'Information et de la Communication - EA 3804
3 MERC - Matrice extracellulaire et régulations cellulaires
Abstract : Molecular docking are widely used computational technics that allow studying structure-based interactions complexes between biological objects at the molecular scale. The purpose of the current work is to develop a framework that allows performing inverse virtual screening to test at a large scale a chemical ligand docking on a large dataset of proteins, which has several applications in the field of drug research. We developed different strategies to distribute the docking procedure, as a way to efficiently exploit the computational performance of multi-core and multi-machine (cluster) environments. This tool has been tested on 24 protein-ligand complexes taken from the Kellenberger dataset to show its ability to reproduce experimentally determined structures and binding affinities.
Keywords : Protein-Ligand docking inverse docking ranking methods distributed computations HPC experiments
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Romain Vasseur, Stéphanie Baud, Luiz Angelo Steffenel, Xavier Vigouroux, Laurent Martiny, et al.. A Framework for Inverse Virtual Screening Large-Scale Protein Targets Identification. 6th International Conference on Bioinformatics, Biocomputational Systems and Biotechnologies (BIOTECHNO 2014), IARIA, Apr 2014, Chamonix, France. ⟨hal-02560915⟩

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