HMG-CoA还原酶阻滞剂的多维多元定量构效关系  

Multidimensional Multivariate Quantitative Structure-Activity Relationships of HMG-CoA Reductase Inhibitors

作　　者：王远强[1] 叶楠[1] 李志良[1] 白石Y 宫下Y 佐佐木S 

机构地区：[1]重庆大学化学化工学院,重庆400044 [2]日本国立技术科学大学化学与材料工程学院

出　　处：《重庆大学学报（自然科学版）》2001年第4期154-158,共5页Journal of Chongqing University

基　　金：国家新药基金 ( 96-90 1-5 -4 );教育部春晖计划启动基金 ( 1999-3 8);霍英东青年教师基金 ( 1998-0 3 -2 8);日本政府文部省与

摘　　要：采用比较分子场 (CoMFA)分析法和偏最小二乘回归 (PLS)法对十多种HMG -CoA还原酶阻滞剂的构效关系进行了多维定量建模研究。在描述变量数远远超过样本数的情况下 ,经典的Hansch方法等均不适应 ,而笔者的方法可给出良好结果。Multidimensional multivariate quantitative structure-activity relationships (MD/MV QSAR) are moddeled for thirteen HMG CoA reductase inhibitors using partial least squares regression (PLS) and comparative molecular field analysis (CoMFA) modified by introducing molecular lipophilicity potential (MLP) as a new hydrophobic field. Under condition that the number (m) of variables is much greater than the number (n) of samples, m>>n , many techniques such as the classical Hansch multiple linear regression (MLR) method, are not suitable; whereas the developed methods based on the combination of the modified CoMFA and latent PLS modelling suitable and applicatable, which privides quite good results for calibration and prediction.

关 键 词：HMG-COA 多维多元定量构效关系 比较分子场分析 分子建模 药物 还原酶阻滞剂 

分 类 号：R914.2[医药卫生—药物化学] R977[医药卫生—药学]