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Citation: HUANG Qin, ZHUANG Yan, QIAO Xue-Bin, XU Xiao-Jie. Predicted Model of Aggregation of Molecules in Chinese Herbal Drugs by Support Vector Machines[J]. Acta Physico-Chimica Sinica, ;2007, 23(08): 1141-1144. doi: 10.1016/S1872-1508(07)60058-8 shu

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

1.
College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P. R. China

Received Date: 9 February 2007
Available Online: 29 May 2007

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 od stability and od prediction performance. The experimental results had showed that this predicted model had od generalization. The model was also used to predict the molecules in the Chinese herbal drugs database (CHDD) for further research.
- Aggregation; Classification; Support vector machine
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