期刊
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
卷 45, 期 10, 页码 4499-4508出版社
ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER
DOI: 10.1016/j.ejmech.2010.07.010
关键词
QSAR; Anthranilic acid sulfonamides; Methionine aminopeptidase-2; Principal component analysis; General regression neural network; Least squares support vector machine
Quantitative relationships between molecular structure and methionine aminopeptidase-2 inhibitory activity of a series of cytotoxic anthranilic acid sulfonamide derivatives were discovered. We have demonstrated the detailed application of two efficient nonlinear methods for evaluation of quantitative structure activity relationships of the studied compounds. Components produced by principal component analysis as input of developed nonlinear models were used The performance of the developed models namely PC-GRNN and PC-LS-SVM were tested by several validation methods The resulted PC-LS-SVM model had a high statistical quality (R(2) = 091 and R(CV)(2) = 0 81) for predicting the cytotoxic activity of the compounds. Comparison between predictability of PC-GRNN and PC-LS-SVM indicates that later method has higher ability to predict the activity of the studied molecules. (C) 2010 Elsevier Masson SAS. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据