Multivariate free-Wilson analysis of alpha-chymotrypsin inhibitors using PLS

被引：11

作者：

Hasegawa, K ^{[1
]}

Yokoo, N ^{[1
]}

Watanabe, K ^{[1
]}

Hirata, M ^{[1
]}

Miyashita, Y ^{[1
]}

Sasaki, S ^{[1
]}

机构：

[1] TOYOHASHI UNIV TECHNOL,DEPT KNOWLEDGE BASED INFORMAT ENGN,TOYOHASHI,AICHI 441,JAPAN

来源：

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS | 1996年 / 33卷 / 01期

关键词：

QSAR; Free-Wilson analysis; alpha-chymotrypsin inhibitors; PLS; D-optimal designs;

D O I：

10.1016/0169-7439(95)00071-2

中图分类号：

TP [自动化技术、计算机技术];

学科分类号：

0812 ;

摘要：

PLS modelling of the inhibitory activity of carboxylic esters in alpha-chymotrypsin based on Free-Wilson descriptors was described. The resulting PLS model was robust and predictive for designing new potent inhibitors of alpha-chymotrypsin. D-optimal designs were used for selecting the training and test set for external validation of the PLS model. The contributions of structural fragments to the inhibitory activity were examined by the MLR-like model transformed from the PLS model. Finally, the best candidate compound using the PLS model was synthesized and its inhibitory activity was evaluated.

引用

页码：63 / 69

页数：7

共 24 条

[1] D-OPTIMAL DESIGNS IN QSAR [J].