期刊
CURRENT COMPUTER-AIDED DRUG DESIGN
卷 7, 期 1, 页码 10-22出版社
BENTHAM SCIENCE PUBL LTD
DOI: 10.2174/157340911793743547
关键词
CoMFA; computer-aided drug design; CoMSIA; CSP; drug discovery; lead optimization; pharmacophore
资金
- National Institutes of Health [DK67530]
- NIDA [DA13583, DA19634]
In the absence of three-dimensional (3D) structures of potential drug targets, ligand-based drug design is one of the popular approaches for drug discovery and lead optimization. 3D structure-activity relationships (3D QSAR) and pharmacophore modeling are the most important and widely used tools in ligand-based drug design that can provide crucial insights into the nature of the interactions between drug target and ligand molecule and provide predictive models suitable for lead compound optimization. This review article will briefly discuss the features and potential application of recent advances in ligand-based drug design, with emphasis on a detailed description of a novel 3D QSAR method based on the conformationally sample pharmacophore (CSP) approach (denoted CSP-SAR). In addition, data from a published study are used to compare the CSP-SAR approach to the Catalyst method, emphasizing the utility of the CSP approach for ligand-based model development.
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