Home // BIOTECHNO 2014, The Sixth International Conference on Bioinformatics, Biocomputational Systems and Biotechnologies // View article

A Framework for Inverse Virtual Screening

Authors:
Romain Vasseur
Stéphanie Baud
Luiz Angelo Steffenel
Xavier Vigouroux
Laurent Martiny
Michael Krajecki
Manuel Dauchez

Keywords: Protein-Ligand docking; inverse docking; ranking methods; distributed computations; HPC experiments.

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.

Pages: 20 to 29

Copyright: Copyright (c) IARIA, 2014

Publication date: April 20, 2014

Published in: conference

ISSN: 2308-4383

ISBN: 978-1-61208-335-3

Location: Chamonix, France

Dates: from April 20, 2014 to April 24, 2014