您当前所在位置: 首页 > 学者

薛英

  • 77浏览

  • 0点赞

  • 0收藏

  • 0分享

  • 92下载

  • 0评论

  • 引用

期刊论文

Effect of Molecular Descriptor Feature Selection in Support Vector Machine Classification of Pharmacokinetic and Toxicological Properties of Chemical Agents

薛英Y. Xue§ Z. R. Li§ C. W. Yap† L. Z. Sun† X. Chen† and Y. Z. Chen*

J. Chem. Inf. Comput. Sci., Vol. 44, No.5, 2004,-0001,():

URL:

摘要/描述

Statistical-learning methods have been developed for facilitating the prediction of pharmacokinetic and toxicological properties of chemical agents. These methods employ a variety of molecular descriptors to characterize structural and physicochemical properties of molecules. Some of these descriptors are specifically designed for the study of a particular type of properties or agents, and their use for other properties or agents might generate noise and affect the prediction accuracy of a statistical learning system. This work examines to what extent the reduction of this noise can improve the prediction accuracy of a statistical learning system. A feature selection method, recursive feature elimination (RFE), is used to automatically select molecular descriptors for support vector machines (SVM) prediction of P-glycoprotein substrates (P-gp), human intestinal absorption of molecules (HIA), and agents that cause torsades de pointes (TdP), a rare but serious side effect. RFE significantly reduces the number of descriptors for each of these properties thereby increasing the computational speed for their classification. The SVM prediction accuracies of P-gp and HIA are substantially increased and that of TdP remains unchanged by RFE. These prediction accuracies are comparable to those of earlier studies derived from a selective set of descriptors. Our study suggests that molecular feature selection is useful for improving the speed and, in some cases, the accuracy of statistical learning methods for the prediction of pharmacokinetic and toxicological properties of chemical agents.

关键词:

【免责声明】以下全部内容由[薛英]上传于[2006年11月03日 23时31分22秒],版权归原创者所有。本文仅代表作者本人观点,与本网站无关。本网站对文中陈述、观点判断保持中立,不对所包含内容的准确性、可靠性或完整性提供任何明示或暗示的保证。请读者仅作参考,并请自行承担全部责任。

我要评论

全部评论 0

本学者其他成果

    同领域成果