AMIDE -Automatic Molecular Inverse Docking Engine for Large-Scale Protein Targets Identification - Archive ouverte HAL Access content directly
Journal Articles International Journal On Advances in Life Sciences Year : 2014

AMIDE -Automatic Molecular Inverse Docking Engine for Large-Scale Protein Targets Identification

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

Abstract

Molecular docking are widely used computational technics that allows studying structure-based interactions complexes between biological objects at the molecular scale. We developed AMIDE, a framework that allows performing inverse virtual screening to carry out a large-scale chemical ligand docking over a large dataset of proteins. Molecular inverse docking has several applications in the field of drug research like identifying potential side effects of existing or new drugs, or to help choosing the less harmful treatment for a disease. 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 validated on well-known experimental structures through 24 protein-ligand complexes extracted from the Kellenberger's set. Its ability to reproduce experimentally determined structures and binding affinities highlighted that AMIDE allows performing better exploration than existing blind docking methods.
Fichier principal
Vignette du fichier
AMIDE_Draft.pdf (3.33 Mo) Télécharger le fichier
Origin : Files produced by the author(s)
Loading...

Dates and versions

hal-02560920 , version 1 (11-06-2020)

Identifiers

  • HAL Id : hal-02560920 , version 1

Cite

R Vasseur, S. Baud, Luiz Angelo Steffenel, X Vigouroux, L. Martiny, et al.. AMIDE -Automatic Molecular Inverse Docking Engine for Large-Scale Protein Targets Identification. International Journal On Advances in Life Sciences, 2014, 6 (3-4), pp.325-337. ⟨hal-02560920⟩
154 View
69 Download

Share

Gmail Facebook Twitter LinkedIn More