计算机辅助药物设计中的多维定量构效关系模型化方法

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

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。

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 OSAR in CADD is reviewed.