The DOI matches its Crossref record; 39 of the 39 references it cites were found in a registry or an index.
Evaluation of AutoDock and AutoDock Vina on the CASF-2013 Benchmark
Abstract
Computer-aided protein-ligand binding predictions are a valuable help in drug discovery. Protein-ligand docking programs generally consist of two main components: a scoring function and a search algorithm. It is of interest to evaluate the intrinsic performance of scoring functions, independently of conformational exploration, to understand their strengths and weaknesses and suggest improvements. The comparative assessment of scoring functions (CASF) provides such an evaluation. Here we add the AutoDock and Vina scoring functions to the CASF-2013 benchmark. We find that these popular, free software docking programs are generally in the first half (AutoDock) and first quarter (Vina) among all methods tested in CASF-2013. Vina is the best of all methods in terms of docking power. We also find that ligand minimization has an important impact, reducing the performance difference between AutoDock and Vina.
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Huey, R., Morris, G. M., Olson, A. J., & Goodsell, D. S. (2007) · Journal of Computational Chemistry · doi:10.1002/jcc.20634 · Cited by 2,246
Computational Methods in Drug Discovery
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Cited by
Cosolvent and Dynamic Effects in Binding Pocket Search by Docking Simulations
(2021) · doi:10.1021/acs.jcim.1c00924 · Cited by 9
He, R., Du, Y., Jiang, W., & Zhou, W. (2026) · Biochemical Pharmacology · doi:10.1016/j.bcp.2026.118299
Metadata
- Authors
- Gaillard, T.
- Venue
- Journal of Chemical Information and Modeling
- Publisher
- American Chemical Society (ACS)
- Published
- 2018-07-10
- Volume
- 58
- Issue
- 8
- Pages
- 1697-1706
- ISSN
- 1549-9596 (ISSN-L)
- 1549-960X
- OpenAlex
- W2844503360
- Cited by
- 473
- References
- 39
- FWCI
- 17.40
- Type
- journal article
- Language
- en
- Open access
- closed
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