期刊
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
卷 29, 期 6, 页码 888-893出版社
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2011.01.004
关键词
BINANA; Computer algorithm; Ligand-binding analysis; Computer-aided drug design; Structural biology; Virtual screening
类别
资金
- NSF [GM31749, MCB-0506593, MCA93S013]
Computational chemists and structural biologists are often interested in characterizing ligand-receptor complexes for hydrogen-bond, hydrophobic, salt-bridge, van der Waals, and other interactions in order to assess ligand binding. When done by hand, this characterization can become tedious, especially when many complexes need be analyzed. In order to facilitate the characterization of ligand binding, we here present a novel Python-implemented computer algorithm called BINANA (BINding ANAlyzer), which is freely available for download at http://www.nbcr.net/binana/. To demonstrate the utility of the new algorithm, we use BINANA to confirm that the number of hydrophobic contacts between a ligand and its protein receptor is positively correlated with ligand potency. Additionally, we show how BINANA can be used to search through a large ligand-receptor database to identify those complexes that are remarkable for selected binding features, and to identify lead candidates from a virtual screen with specific, desirable binding characteristics. We are hopeful that BINANA will be useful to computational chemists and structural biologists who wish to automatically characterize many ligand-receptor complexes for key binding characteristics. (C) 2011 Elsevier Inc. All rights reserved.
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