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231223s2004 xx ||||| 00| ||eng c |
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|a eng
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| 100 |
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|a Mancera, Ricardo L
|e verfasserin
|4 aut
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|a Ligand-protein docking using a quantum stochastic tunneling optimization method
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|c 2004
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|a Band
|b nc
|2 rdacarrier
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|a Date Completed 27.05.2004
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|a Date Revised 15.11.2006
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|a published: Print
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|a Citation Status MEDLINE
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|a Copyright 2004 Wiley Periodicals, Inc. J Comput Chem 25: 858-864, 2004
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|a 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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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Ligands
|2 NLM
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|a Proteins
|2 NLM
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|a Källblad, Per
|e verfasserin
|4 aut
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|a Todorov, Nikolay P
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 25(2004), 6 vom: 30. Apr., Seite 858-64
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|x 1096-987X
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|d 25
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