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Empirical study on modeling quantitative composition- activity relationships in chinese herbal medicine
Xuewei Wang1, Yi Wang, Yiyu Cheng
1Pharmaceutical informatics institute, Zhejiang University, Hangzhou, 310027, China.
Abstract:
Chinese herbal medicine (CHM) consists of up to hundreds of chemical components, which have complex relationships with their bioactivities. Quantitatively modeling composition-activity relationships playing a crucial role in drug design from CHM. In this paper, principle component regression, partial least square regression and least square support vector machine were used to perform this task and exhibit high predictive precisions.
