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Conference papers
A Framework for Inverse Virtual Screening Large-Scale Protein Targets Identification
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.
Cited literature [40 references]
https://hal.univ-reims.fr/hal-02560915
Contributor : Luiz Angelo Steffenel <>
Submitted on : Saturday, May 2, 2020 - 5:54:09 PM
Last modification on : Monday, May 17, 2021 - 2:52:13 PM
Contributor : Luiz Angelo Steffenel <>
Submitted on : Saturday, May 2, 2020 - 5:54:09 PM
Last modification on : Monday, May 17, 2021 - 2:52:13 PM
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biotechno_2014_1_40_60042.pdf
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