基于结构的计算机辅助药物设计方法学与应用研究  

Recent Advances in Computational Structure-based Drug Design:Methodologies and Applications

作　　者：宋云龙[1] 陆倍倍[1] 张万年[1] 

机构地区：[1]第二军医大学药学院药物化学教研室,上海200433

出　　处：《药学进展》2002年第6期359-364,共6页Progress in Pharmaceutical Sciences

基　　金："973"国家重点基础研究项目子项目 (G1 9980 51 1 0 4 );国家自然科学基金资助项目 (39970 8 74

摘　　要：基于受体结构的计算机辅助药物设计方法始见于 2 0世纪 80年代早期 ,是多学科交叉、综合的新兴产物 ,虽还不很成熟 ,但发展迅速。本文结合近年来若干成功应用实例 ,综述活性位点分析、数据库搜寻、全新药物设计。The first computational structure based drug design method came into existence in the early 1980s as a result of multidisciplinary efforts. The techniques in this field are by no means yet mature. However they developed quickly and there have been a lot of successes to date. In this review, recent advances in the area of computer aided drug design, such as active site analysis, database searching, de novo drug design and ligand scoring functions are discussed combined with some recent successful applications

关 键 词：计算机辅助药物设计 药物设计 受体结构 配体 活性位点 数据库搜寻 虚拟组合库 

分 类 号：R914.2[医药卫生—药物化学]