QSAR analysis of tyrosine kinase inhibitor using modified ant colony optimization and multiple linear regression

被引：33

作者：

Shi, Wei-min

Shen, Qi ^{[1
]}

Kong, Wei

Ye, Bao-xian

机构：

[1] Zhengzhou Univ, Dept Chem, Zhengzhou 450052, Peoples R China

[2] Hunan Univ, State Key Lab Chemo Biosensing & Chemometr, Coll Chem & Chem Engn, Changsha 410082, Peoples R China

来源：

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY | 2007年 / 42卷 / 01期

基金：

中国国家自然科学基金;

关键词：

epidermal growth factor receptor (EGFR); QSAR; ant colony optimization; tyrosine kinase;

D O I：

10.1016/j.ejmech.2006.08.001

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Quantitative structure-activity relationship (QSAR) models of inhibiting action of some analogues of 4-(3-bromoanilino)-6,7-dimethoxyquinazoline on epidermal growth factor receptor tyrosine kinase were constructed using modified ant colony optimization (ACO) method. As a comparison to this method, the evolutionary algorithm (EA) was also tested. It has been demonstrated that the modified ACO is a useful tool for variable selection comparable to EA. In the selected descriptors, electronic descriptor sigma(Y) over bar is the most important descriptor in predicting EGFR inhibitory activity. Electron-donating groups such as Y-substituents enhance the activity as evident by negative sigma(Y) over bar. In addition, for quinazoline substituents, nitro group has a large deactivating effect. (c) 2006 Elsevier Masson SAS. All rights reserved.

引用

页码：81 / 86

页数：6

共 26 条

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