Quantitative structure activity relationship study on EC5.0 of anti-HIV drugs

被引：19

作者：

Si, Hongzong ^{[1
]}

Yuan, Shuping ^{[1
]}

Zhang, Kejun ^{[2
]}

Fu, Aiping ^{[1
]}

Duan, Yun-Bo ^{[1
]}

Hue, Zhide ^{[3
]}

机构：

[1] Qingdao Univ, Growing Base State Key Lab, Lab New Fibrous Mat & Modern Text, Inst Computat Sci & Engn, Qingdao 266071, Shandong, Peoples R China

[2] Zhejiang Univ, Dept Comp Sci & Technol, Hangzhou 310027, Zhejiang, Peoples R China

[3] Lanzhou Univ, Dept Chem, Lanzhou 730000, Peoples R China

来源：

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS | 2008年 / 90卷 / 01期

基金：

中国国家自然科学基金;

关键词：

gene expression programming (GEP); quantitative structure activity relationship (QSAR); support vector machine (SVM); heuristic method; human immunodeficiency virus (HIV); nucleoside;

D O I：

10.1016/j.chemolab.2007.06.011

中图分类号：

TP [自动化技术、计算机技术];

学科分类号：

0812 ;

摘要：

A quantitative model was developed to predict the EC50 of nucleoside by the gene expression programming (GEP). Each kind of compound was represented by several calculated structural descriptors involving constitutional, topological, geometrical, electrostatic and quantum-chemical features of the compound. The GEP method produced a nonlinear quantitative model of the five-descriptor with a correlation coefficient and a mean error of 0.91 and 0.41 for the training set, 0.63 and 0.67 for the test set, respectively. It is shown that the GEP predicted results are in good agreement with experimental ones, better than those of the support vector machine. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：15 / 24

页数：10

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