Ligand-protein docking using a quantum stochastic tunneling optimization method
Copyright 2004 Wiley Periodicals, Inc. J Comput Chem 25: 858-864, 2004
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 25(2004), 6 vom: 30. Apr., Seite 858-64 |
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| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2004
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't Ligands Proteins |
| Zusammenfassung: | Copyright 2004 Wiley Periodicals, Inc. J Comput Chem 25: 858-864, 2004 A novel hybrid optimization method called quantum stochastic tunneling has been recently introduced. Here, we report its implementation within a new docking program called EasyDock and a validation with the CCDC/Astex data set of ligand-protein complexes using the PLP score to represent the ligand-protein potential energy surface and ScreenScore to score the ligand-protein binding energies. When taking the top energy-ranked ligand binding mode pose, we were able to predict the correct crystallographic ligand binding mode in up to 75% of the cases. By using this novel optimization method run times for typical docking simulations are significantly shortened |
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| Beschreibung: | Date Completed 27.05.2004 Date Revised 15.11.2006 published: Print Citation Status MEDLINE |
| ISSN: | 1096-987X |