Cheminformatics meets molecular mechanics: a combined application of knowledge-based pose scoring and physical force field-based hit scoring functions improves the accuracy of structure-based virtual screening

Poor performance of scoring functions is a well-known bottleneck in structure-based virtual screening (VS), which is most frequently manifested in the scoring functions' inability to discriminate between true ligands vs known nonbinders (therefore designated as binding decoys). This deficiency...

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Bibliographic Details
Published in:	Journal of chemical information and modeling Vol. 52; no. 1; p. 16
Main Authors:	Hsieh, Jui-Hua, Yin, Shuangye, Wang, Xiang S, Liu, Shubin, Dokholyan, Nikolay V, Tropsha, Alexander
Format:	Journal Article
Language:	English
Published:	United States 23.01.2012
Subjects:	Algorithms Binding Sites Biomechanical Phenomena Databases, Factual Drug Discovery - methods Humans Informatics Ligands Molecular Conformation Molecular Dynamics Simulation Peptide Hydrolases - chemistry Protease Inhibitors - chemistry Protein Binding Research Design Thermodynamics User-Computer Interface
ISSN:	1549-960X, 1549-960X
Online Access:	Get more information
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