The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
MolDock: A New Technique for High-Accuracy Molecular Docking
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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Friesner, R. A., Banks, J. L., Murphy, R. B., Halgren, T. A., Klicic, J. J., Mainz, D. T., Repasky, M. P., Knoll, E. H., Shelley, M., Perry, J. K., et al. (2004) · Journal of Medicinal Chemistry · doi:10.1021/jm0306430 · Cited by 10,057
Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen
Jones, G., Willett, P., Glen, R. C., Leach, A. R., & Taylor, R. (1997) · Journal of Molecular Biology · doi:10.1006/jmbi.1996.0897 · Cited by 6,763
Comparative evaluation of 11 scoring functions for molecular docking.
Wang, R., Lu, Y., & Wang, S. (2003) · Journal of Medicinal Chemistry · doi:10.1021/jm0203783 · Cited by 849
Cited by
Key Topics in Molecular Docking for Drug Design
Torres, P. H. M., Sodero, A. C. R., Jofily, P., & Silva-Jr, F. P. (2019) · International Journal of Molecular Sciences · doi:10.3390/ijms20184574 · Cited by 641
Chen, Y.-C. (2015) · Trends in Pharmacological Sciences · doi:10.1016/j.tips.2014.12.001 · Cited by 611
Moitessier, N., Englebienne, P., Lee, D., Lawandi, J., & Corbeil, C. R. (2008) · British Journal of Pharmacology · doi:10.1038/sj.bjp.0707515 · Cited by 514
Docking Challenge: Protein Sampling and Molecular Docking Performance
Elokely, K. M., & Doerksen, R. J. (2013) · Journal of Chemical Information and Modeling · doi:10.1021/ci400040d · Cited by 287
Amino-Functionalized Polystyrene Nanoparticles Activate the NLRP3 Inflammasome in Human Macrophages
Lunov, O., Syrovets, T., Loos, C., Nienhaus, G. U., Mailänder, V., Landfester, K., Rouis, M., & Simmet, T. (2011) · ACS Nano · doi:10.1021/nn203596e · Cited by 262
Metadata
- Authors
- Thomsen, R., & Christensen, M. H.
- Venue
- Journal of Medicinal Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 2006-04-29
- Volume
- 49
- Issue
- 11
- Pages
- 3315-3321
- ISSN
- 0022-2623 (ISSN-L)
- 1520-4804
- OpenAlex
- W2043855224
- Cited by
- 2,327
- References
- 3
- FWCI
- 27.68
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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