Molecular docking and drug design

被引：0

作者：

Irwin, J. J. ^{[1
]}

Lorber, D. M. ^{[1
]}

McGovern, S. L. ^{[1
]}

Wei, B. ^{[1
]}

Shoichet, B. K. ^{[1
]}

机构：

[1] Northwestern Univ, Sch Med, Chicago, IL 60611 USA

来源：

ICCN 2002: INTERNATIONAL CONFERENCE ON COMPUTATIONAL NANOSCIENCE AND NANOTECHNOLOGY | 2002年

关键词：

drug discovery; drug design; structure-based drug design; pharmaceutical discovery;

D O I：

暂无

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Molecular docking screens large databases of small molecules by orienting and scoring them in the binding site of a protein. Top-ranked molecules may be tested for binding affinity in vitro, and may become lead compounds, the starting point for drug development and optimization. General background in molecular docking and an overview of some recent developments in this field are given in this section. Examples of where docking has been applied to experimental systems will be discussed.

引用

页码：50 / 51

页数：2

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