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Cited by 600

The DOI matches its Crossref record; 29 of the 29 references it cites were found in a registry or an index.

Evaluation of Docking Performance: Comparative Data on Docking Algorithms

Kontoyianni, Maria, McClellan, Laura M., Sokol, Glenn S.·2004·Journal of Medicinal Chemistry
DOI 10.1021/jm0302997
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Abstract

Docking molecules into their respective 3D macromolecular targets is a widely used method for lead optimization. However, the best known docking algorithms often fail to position the ligand in an orientation close to the experimental binding mode. It was reported recently that consensus scoring enhances the hit rates in a virtual screening experiment. This methodology focused on the top-ranked pose, with the underlying assumption that the orientation/conformation of the docked compound is the most accurate. In an effort to eliminate the scoring function bias, and assess the ability of the docking algorithms to provide solutions similar to the crystallographic modes, we investigated the most known docking programs and evaluated all of the resultant poses. We present the results of an extensive computational study in which five docking programs (FlexX, DOCK, GOLD, LigandFit, Glide) were investigated against 14 protein families (69 targets). Our findings show that some algorithms perform consistently better than others, and a correspondence between the nature of the active site and the best docking algorithm can be found.

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Metadata

Authors
Kontoyianni, M., McClellan, L. M., & Sokol, G. S.
Venue
Journal of Medicinal Chemistry
Publisher
American Chemical Society (ACS)
Published
2003-12-31
Volume
47
Issue
3
Pages
558-565
ISSN
  • 0022-2623 (ISSN-L)
  • 1520-4804
DOI
10.1021/jm0302997
OpenAlex
W2068017935
Cited by
600
References
29
FWCI
23.31
Type
journal article
Language
en
Open access
closed

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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

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