Recent Advances in Ligand-Based Drug Design: Relevance and Utility of the Conformationally Sampled Pharmacophore Approach

被引：166

作者：

Acharya, Chayan ^{[1
]}

Coop, Andrew ^{[1
]}

Polli, James E. ^{[1
]}

MacKerell, Alexander D., Jr. ^{[1
]}

机构：

[1] Univ Maryland, Sch Pharm, Dept Pharmaceut Sci, Baltimore, MD 21201 USA

来源：

CURRENT COMPUTER-AIDED DRUG DESIGN | 2011年 / 7卷 / 01期

基金：

美国国家卫生研究院;

关键词：

CoMFA; computer-aided drug design; CoMSIA; CSP; drug discovery; lead optimization; pharmacophore; MOLECULAR-FORCE FIELD; ARTIFICIAL NEURAL-NETWORKS; ANTI-HIV ACTIVITY; NONLINEAR QSAR; ANALYSIS COMSIA; DYNAMICS METHOD; SEARCH; DISCOVERY; BINDING; MODEL;

D O I：

10.2174/157340911793743547

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

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.

引用

页码：10 / 22

页数：13

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