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化学进展 2006, Vol. 18 Issue (01): 120-130 前一篇   

所属专题： 计算化学

• 综述与评论 •

计算机辅助药物设计中的多维定量构效关系模型化方法

梁桂兆1;梅虎1;周原1;李志良1,2*   

  1. 1.生物力学与组织工程教育部重点实验室(重庆大学)  重庆400044;2. 重庆大学化学化工学院 重庆 400044
  • 收稿日期:2004-12-01 修回日期:2005-07-01 出版日期:2006-01-24 发布日期:2006-01-24
  • 通讯作者: 李志良
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导出 被引次数 ( 163 | 6 )

Modeling Techniques of Multidimensional Quantitative Structure-Activity Relationship in Computer-Aided Drug Design

Guizhao Liang1;Hu Mei1;Yuan Zhou1;Zhiliang Li 1,2*   

  1. 1.  Key Laboratory of Biomechanics and Tissue Engineering, Ministry of Education (Chongqing University , Chongqing 400044,China); 2. College of Chemistry and Chemical  Engineering , Chongqing 400044, China
  • Received:2004-12-01 Revised:2005-07-01 Online:2006-01-24 Published:2006-01-24
  • Contact: Zhiliang Li
多维定量构效关系(MD QSAR)在计算机辅助药物设计中得到了广泛而成功的应用，结合本研究组的工作，本文系统综述了建立各种MD QSAR模型的方法和策略，对近年来有关的MD QSAR应用研究进展进行了回顾，并对其在新世纪药物设计中应用前景做了展望。
关键词： 多维定量构效关系, 计算机辅助药物设计, 模型化
Multidimensional quantitative structure-activity relationship (MD QSAR) has been successfully applied as a crucial technique for computeraided drug design (CADD) in various fields. Based on plentiful literatures, different strategies and various methodologies of MD QSAR are systematically summarized by combining with research works in authors'  laboratory. Recent progress of MD QSAR in CADD is reviewed.
Key words: multidimensional quantitative structure-activity relationship (MD QSAR), computer-aided drug design(CADD), molecular modeling and optimization

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