Acta Phys. -Chim. Sin. ›› 2007, Vol. 23 ›› Issue (08): 1141-1144.doi: 10.1016/S1872-1508(07)60058-8

• ARTICLE • Previous Articles     Next Articles

Predicted Model of Aggregation of Molecules in Chinese Herbal Drugs by Support Vector Machines

HUANG Qin; ZHUANG Yan; QIAO Xue-Bin; XU Xiao-Jie   

  1. College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P. R. China
  • Received:2007-02-09 Revised:2007-03-26 Published:2007-08-03
  • Contact: XU Xiao-Jie E-mail:xiaojxu@pku.edu.cn

Abstract: Some molecules can formaggregates in solution that may inhibit several enzymes, known as promiscuous inhibitors. This phenomenon has been found in traditional Chinese medicinal recipes. To study the aggregation, classification model was constructed by the support vector machine (SVM) classifier. The results indicated that this classification model had good stability and good prediction performance. The experimental results had showed that this predicted model had good generalization. The model was also used to predict the molecules in the Chinese herbal drugs database (CHDD) for further research.

Key words: Aggregation, Classification, Support vector machine

MSC2000: 

  • O641