A Framework for Inverse Virtual Screening Large-Scale Protein Targets Identification - Archive ouverte HAL Access content directly
Conference Papers Year : 2014

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

, (1) , (2) , , (3) , (2) , (1)
1
2
3

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.
Fichier principal
Vignette du fichier
biotechno_2014_1_40_60042.pdf (2.68 Mo) Télécharger le fichier
Origin : Publisher files allowed on an open archive
Loading...

Dates and versions

hal-02560915 , version 1 (02-05-2020)

Identifiers

  • HAL Id : hal-02560915 , version 1

Cite

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⟩
43 View
28 Download

Share

Gmail Facebook Twitter LinkedIn More