Emerging Topics in Structure-Based Virtual Screening

被引：16

作者：

Rastelli, Giulio ^{[1
]}

机构：

[1] Univ Modena & Reggio Emilia, Dept Life Sci, I-41125 Modena, Italy

来源：

PHARMACEUTICAL RESEARCH | 2013年 / 30卷 / 05期

关键词：

ADMET; drug discovery; molecular dynamics; structure-based virtual screening; virtual screening; MULTIPLE RECEPTOR CONFORMATIONS; SMALL-MOLECULE INHIBITORS; DRUG DISCOVERY; PROTEIN-PROTEIN; FORCE-FIELDS; MM-PBSA; DOCKING; CHEMISTRY; DATABASE; LIGAND;

D O I：

10.1007/s11095-013-1012-9

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Molecular dynamics simulations and the generation of ad hoc chemical libraries are playing an increasingly important and recognized role in structure-based virtual screening. These approaches are important for treating target flexibility and improving the drug discovery pipeline. In this article I will comment on these two topics and put them into perspective.

引用

页码：1458 / 1463

页数：6

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