MolDock: A New Technique for High-Accuracy Molecular Docking
1
Molegro ApS, Hoegh-Guldbergs Gade 10, Bldg. 1090, DK-8000 Aarhus C, Denmark
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Publication type: Journal Article
Publication date: 2006-04-29
scimago Q1
wos Q1
SJR: 1.801
CiteScore: 11.5
Impact factor: 6.8
ISSN: 00222623, 15204804
PubMed ID:
16722650
Drug Discovery
Molecular Medicine
Abstract
In this article we introduce a molecular docking algorithm called MolDock. MolDock is based on a new heuristic search algorithm that combines differential evolution with a cavity prediction algorithm. The docking scoring function of MolDock is an extension of the piecewise linear potential (PLP) including new hydrogen bonding and electrostatic terms. To further improve docking accuracy, a re-ranking scoring function is introduced, which identifies the most promising docking solution from the solutions obtained by the docking algorithm. The docking accuracy of MolDock has been evaluated by docking flexible ligands to 77 protein targets. MolDock was able to identify the correct binding mode of 87% of the complexes. In comparison, the accuracy of Glide and Surflex is 82% and 75%, respectively. FlexX obtained 58% and GOLD 78% on subsets containing 76 and 55 cases, respectively.
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1.9k
Total citations:
1873
Citations from 2024:
282
(15.06%)
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GOST
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Thomsen R. M., Christensen M. H. MolDock: A New Technique for High-Accuracy Molecular Docking // Journal of Medicinal Chemistry. 2006. Vol. 49. No. 11. pp. 3315-3321.
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Thomsen R. M., Christensen M. H. MolDock: A New Technique for High-Accuracy Molecular Docking // Journal of Medicinal Chemistry. 2006. Vol. 49. No. 11. pp. 3315-3321.
Cite this
RIS
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TY - JOUR
DO - 10.1021/jm051197e
UR - https://doi.org/10.1021/jm051197e
TI - MolDock: A New Technique for High-Accuracy Molecular Docking
T2 - Journal of Medicinal Chemistry
AU - Thomsen, René Mossing
AU - Christensen, Mikael H
PY - 2006
DA - 2006/04/29
PB - American Chemical Society (ACS)
SP - 3315-3321
IS - 11
VL - 49
PMID - 16722650
SN - 0022-2623
SN - 1520-4804
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{2006_Thomsen,
author = {René Mossing Thomsen and Mikael H Christensen},
title = {MolDock: A New Technique for High-Accuracy Molecular Docking},
journal = {Journal of Medicinal Chemistry},
year = {2006},
volume = {49},
publisher = {American Chemical Society (ACS)},
month = {apr},
url = {https://doi.org/10.1021/jm051197e},
number = {11},
pages = {3315--3321},
doi = {10.1021/jm051197e}
}
Cite this
MLA
Copy
Thomsen, René Mossing, and Mikael H Christensen. “MolDock: A New Technique for High-Accuracy Molecular Docking.” Journal of Medicinal Chemistry, vol. 49, no. 11, Apr. 2006, pp. 3315-3321. https://doi.org/10.1021/jm051197e.