期刊
CURRENT COMPUTER-AIDED DRUG DESIGN
卷 10, 期 2, 页码 148-159出版社
BENTHAM SCIENCE PUBL LTD
DOI: 10.2174/1573409910666140410111043
关键词
3D-QSAR; alignment; CoMFA; docking; drug design; pharmacophore
资金
- CAPES
- CNPq
- FAPEG
Drug discovery is mostly guided by innovative and knowledge by the application of experimental and computational approaches. Quantitative structure-activity relationships (QSAR) have a critical task in the discovery and optimization of lead compounds, thereby contributing to the development of new chemical entities. 3D-QSAR methods use the information of the tridimensional molecular structure of ligands and can be applied to elucidate the relationships between 3D molecular interactions and their measured biological property, therefore, providing a rational approach for the development of new potential compounds. The purpose of this review is to provide a perspective of the utility of 3D-QSAR approaches in drug design, focusing on progress, challenges and future orientations. The essential steps involved to generate reliable and predictive CoMFA models are discussed. Moreover, we present an example of application of a CoMFA study to derive 3D-QSAR models for a series of oxadiazoles inhibitors of Schistosoma mansoni Thioredoxin Glutathione Reductase (SmTGR).
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据