Comparison of Shape-Matching and Docking as Virtual Screening Tools
1
OpenEye Scientific Software, 3600 Cerrillos Road, Suite 1107, Santa Fe, New Mexico 87507
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Publication type: Journal Article
Publication date: 2006-12-13
scimago Q1
wos Q1
SJR: 1.801
CiteScore: 11.5
Impact factor: 6.8
ISSN: 00222623, 15204804
PubMed ID:
17201411
Drug Discovery
Molecular Medicine
Abstract
Ligand docking is a widely used approach in virtual screening. In recent years a large number of publications have appeared in which docking tools are compared and evaluated for their effectiveness in virtual screening against a wide variety of protein targets. These studies have shown that the effectiveness of docking in virtual screening is highly variable due to a large number of possible confounding factors. Another class of method that has shown promise in virtual screening is the shape-based, ligand-centric approach. Several direct comparisons of docking with the shape-based tool ROCS have been conducted using data sets from some of these recent docking publications. The results show that a shape-based, ligand-centric approach is more consistent than, and often superior to, the protein-centric approach taken by docking.
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Hawkins P., Skillman A., Nicholls A. Comparison of Shape-Matching and Docking as Virtual Screening Tools // Journal of Medicinal Chemistry. 2006. Vol. 50. No. 1. pp. 74-82.
GOST all authors (up to 50)
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Hawkins P., Skillman A., Nicholls A. Comparison of Shape-Matching and Docking as Virtual Screening Tools // Journal of Medicinal Chemistry. 2006. Vol. 50. No. 1. pp. 74-82.
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RIS
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TY - JOUR
DO - 10.1021/jm0603365
UR - https://doi.org/10.1021/jm0603365
TI - Comparison of Shape-Matching and Docking as Virtual Screening Tools
T2 - Journal of Medicinal Chemistry
AU - Hawkins, Paul
AU - Skillman, A.Geoffrey
AU - Nicholls, Anthony
PY - 2006
DA - 2006/12/13
PB - American Chemical Society (ACS)
SP - 74-82
IS - 1
VL - 50
PMID - 17201411
SN - 0022-2623
SN - 1520-4804
ER -
Cite this
BibTex (up to 50 authors)
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@article{2006_Hawkins,
author = {Paul Hawkins and A.Geoffrey Skillman and Anthony Nicholls},
title = {Comparison of Shape-Matching and Docking as Virtual Screening Tools},
journal = {Journal of Medicinal Chemistry},
year = {2006},
volume = {50},
publisher = {American Chemical Society (ACS)},
month = {dec},
url = {https://doi.org/10.1021/jm0603365},
number = {1},
pages = {74--82},
doi = {10.1021/jm0603365}
}
Cite this
MLA
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Hawkins, Paul, et al. “Comparison of Shape-Matching and Docking as Virtual Screening Tools.” Journal of Medicinal Chemistry, vol. 50, no. 1, Dec. 2006, pp. 74-82. https://doi.org/10.1021/jm0603365.