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化学进展 1998, Vol. 10 Issue (04): 442- 前一篇   后一篇

• 综述与评论 •

药物设计中的三维结构搜索方法

王亭;周家驹   

  1. 中国科学院化工冶金研究所计算机化学开放实验室 北京 100080
  • 收稿日期:1997-12-01 修回日期:1998-04-01 出版日期:1998-11-24 发布日期:1998-11-24

Three-Dimensional Structure Searching in Drug Design

Wang Ting;Zhou Jiaju   

  1. Laboratory of Computer Chemistry , Institute of Chemical Metallurgy,Chinese Academy of Sciences, Beijing 100080, China
  • Received:1997-12-01 Revised:1998-04-01 Online:1998-11-24 Published:1998-11-24

利用分子的三维特征, 在三维结构数据库中进行三维结构搜索的方法是一种发现先导化合物的快捷而有效的方法, 已经得到了广泛的重视。本文综述了三维结构搜索方法的原理、发展及其近年来在药物分子设计中的应用。

Three-dimensional(3D) searching in a database of molecules based on their 3D characteristics has become a fast and effecive approach to discover leading compounds.This review describes its principle, development and applications in drug design.

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[1] 侯廷军,徐筱杰. 遗传算法在计算机辅助药物分子设计中的应用[J]. 化学进展, 2004, 16(01): 35-.
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摘要

药物设计中的三维结构搜索方法