Extended topological indices and prediction of activities of chiral compounds

被引：9

作者：

Xu, Lu ^{[1
]}

Zhang, Qing-You ^{[1
]}

Wang, Jun ^{[1
]}

Dong, Lin ^{[1
]}

机构：

[1] Chinese Acad Sci, Changchun Inst Appl Chem, Changchun 130022, Peoples R China

来源：

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS | 2006年 / 82卷 / 1-2期

基金：

中国国家自然科学基金;

关键词：

quantitative structure; activity relationship; chiral compounds; chiral topological indices; multiple regression analysis; artificial neural network;

D O I：

10.1016/j.chemolab.2005.05.008

中图分类号：

TP [自动化技术、计算机技术];

学科分类号：

0812 ;

摘要：

The activities/properties of two molecules with identical formula but different configuration states of the asymmetric atoms are different. Thus, usually the common topological indices are not suitable. In this study, the chiral topological indices were obtained by extending A(mi) indices suggested by our laboratory and molecular connectivity indices. The modified topologial indices have been used for the studies on D2 for dopamine receptor and a receptor activities of fourteen N-alkylated 3-(3-hydroxypyenyl)-piperidines. It has been observed that selected variables possess low correlations. The results obtained by using multiple regression analysis and artificial neural networks are satisfactory. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：37 / 43

页数：7

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