Enrichment Factor Analyses on G-Protein Coupled Receptors with Known Crystal Structure

被引：20

作者：

Anighoro, Andrew ^{[1
]}

Rastelli, Giulio ^{[1
]}

机构：

[1] Univ Modena & Reggio Emilia, Dipartimento Sci Vita, I-41125 Modena, Italy

来源：

JOURNAL OF CHEMICAL INFORMATION AND MODELING | 2013年 / 53卷 / 04期

关键词：

ACCURATE DOCKING; MM-PBSA; ANTIPSYCHOTICS; COMPLEX; GLIDE; LOOPS; D-3;

D O I：

10.1021/ci4000745

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

G-protein coupled receptors (GPCRs) are highly relevant drug targets. Four GPCRs with known crystal structure were analyzed with docking (AutoDock4) and postdocking (MM-PBSA) in order to evaluate the ability to recognize known antagonists from a larger database of molecular decoys and to predict correct binding modes. Moreover, implications on multitarget drug screening are put forward. The results suggest that these methods may be of interest to the growing field of GPCR structure-based virtual screening.

引用

页码：739 / 743

页数：5

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