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Comparative Data On Docking Algorithms: Keeping the Update in the Field Knowledge

by Merzoug A, Hioual K.s, Chikhi A, Bensegueni A, Boucherit H
journal cover thumbnail

International Journal of Applied Information Systems
Foundation of Computer Science (FCS), NY, USA
Volume 2 - Number 7
Year of Publication: 2012
Authors: Merzoug A, Hioual K.s, Chikhi A, Bensegueni A, Boucherit H
10.5120/ijais12-450376

Merzoug A, Hioual K.s, Chikhi A, Bensegueni A, Boucherit H . Comparative Data On Docking Algorithms: Keeping the Update in the Field Knowledge. International Journal of Applied Information Systems. 2, 7 ( May 2012), 27-31. DOI=10.5120/ijais12-450376

@article{ 10.5120/ijais12-450376,
author = { Merzoug A, Hioual K.s, Chikhi A, Bensegueni A, Boucherit H },
title = { Comparative Data On Docking Algorithms: Keeping the Update in the Field Knowledge },
journal = { International Journal of Applied Information Systems },
issue_date = { May 2012 },
volume = { 2 },
number = { 7 },
month = { May },
year = { 2012 },
issn = { 2249-0868 },
pages = { 27-31 },
numpages = {9},
url = { https://www.ijais.org/archives/volume2/number7/177-0376/ },
doi = { 10.5120/ijais12-450376 },
publisher = {Foundation of Computer Science (FCS), NY, USA},
address = {New York, USA}
}
%0 Journal Article
%1 2023-07-05T10:44:06.269304+05:30
%A Merzoug A
%A Hioual K.s
%A Chikhi A
%A Bensegueni A
%A Boucherit H
%T Comparative Data On Docking Algorithms: Keeping the Update in the Field Knowledge
%J International Journal of Applied Information Systems
%@ 2249-0868
%V 2
%N 7
%P 27-31
%D 2012
%I Foundation of Computer Science (FCS), NY, USA
Abstract

Two docking programs FlexX and GOLD that can be used for either single-ligand docking or database screening have been compared for their propensity to recover the X-ray pose of 153 pharmaceutically relevant protein-ligand complexes and for their capacity to discriminate known inhibitors of an enzyme from randomly chosen "druglike" molecules. Unfortunately, both properties are not found to be correlated since GOLD showing the best docking accuracy is the less successful in ranking known inhibitors in docking experiment. A speed comparison demonstrated that FlexX was thefastest. On the other hand, the best known docking algorithms often fail to position the ligand in anorientation close to the experimental binding mode this is what we call false positives, GOLD was shown to be the worst in ranking the top ten solutions. Moreover, the current study pinpoints one physicochemical descriptor of the ligand which is flexibility that generally lead to docking/scoring inaccuracies.

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Index Terms

Computer Science
Information Sciences

Keywords

Docking Programs flexx; Gold Database Screening Compared Druglike Docking Accuracy Speed Docking/scoring

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