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

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