title: Classification of Mixtures of Chinese Herbal Medicines Based on a Self-organizing Map (SOM).
abstract: Chinese Herbal Medicines (CHMs) are typically mixtures of compounds and are often categorized into cold and hot according to the theory of Chinese Medicine. This classification is essential for guiding the clinical application of CHMs. In this study, three types of molecular descriptors were used to build models for classification of 59 CHMs with typical cold/hot properties in the training set taken from the original records on properties in China Pharmacopeia as reference. The accuracy and the Matthews correlation coefficient of the models were validated by a test set containing other 56 CHMs. The best model produced the accuracies of 94.92 % and 83.93 % on training set and test set, respectively. The MACCS fingerprint model is robust in predicting hot/cold properties of the CHMs from their major constituting compounds. This work shows how a classification model for data consisting of multi-components can be developed. The derived model can be used for the application of Chinese herbal medicines.
authors: State Key Laboratory of Chemical Resource Engineering, College of Life Science and Technology, Beijing University of Chemical Technology, Beijing 100029, China, State Key Laboratory of Chemical Resource Engineering, Department of Pharmaceutical Engineering, P. O. Box 53, Beijing University of Chemical Technology, 15 BeiSanHuan East Road, Beijing 100029, PR China.|Institute of Basic Research in Clinical Medicine, China Academy of Traditional Chinese Medicine, Beijing 100700, China, Institute of Basic Research In Clinical Medicine, China Academy of Traditional Chinese Medicine, Nanxiaojie 16#, Dongzhimennei, Beijing 100700, China. Tel.: +86 10 64014411 EXT 2397; Fax: +86 10 84032881 addresses: .
authors: Maolin
authors: M
authors: Wang
authors: Institute of Basic Research in Clinical Medicine, China Academy of Traditional Chinese Medicine, Beijing 100700, China, Institute of Basic Research In Clinical Medicine, China Academy of Traditional Chinese Medicine, Nanxiaojie 16#, Dongzhimennei, Beijing 100700, China. Tel.: +86 10 64014411 EXT 2397; Fax: +86 10 84032881 addresses: .
authors: Li
authors: L
authors: Li
authors: State Key Laboratory of Chemical Resource Engineering, College of Life Science and Technology, Beijing University of Chemical Technology, Beijing 100029, China, State Key Laboratory of Chemical Resource Engineering, Department of Pharmaceutical Engineering, P. O. Box 53, Beijing University of Chemical Technology, 15 BeiSanHuan East Road, Beijing 100029, PR China.
authors: Changyuan
authors: C
authors: Yu
authors: State Key Laboratory of Chemical Resource Engineering, College of Life Science and Technology, Beijing University of Chemical Technology, Beijing 100029, China, State Key Laboratory of Chemical Resource Engineering, Department of Pharmaceutical Engineering, P. O. Box 53, Beijing University of Chemical Technology, 15 BeiSanHuan East Road, Beijing 100029, PR China. yanax@mail.buct.edu.cn.
authors: Aixia
authors: A
authors: Yan
authors: School of Chinese Medicine, Hong Kong Baptist University, Kowloon, Hong Kong.
authors: Zhongzhen
authors: Z
authors: Zhao
authors: School of Chinese Medicine, Hong Kong Baptist University, Kowloon, Hong Kong.
authors: Ge
authors: G
authors: Zhang
authors: Institute of Basic Research in Clinical Medicine, China Academy of Traditional Chinese Medicine, Beijing 100700, China, Institute of Basic Research In Clinical Medicine, China Academy of Traditional Chinese Medicine, Nanxiaojie 16#, Dongzhimennei, Beijing 100700, China. Tel.: +86 10 64014411 EXT 2397; Fax: +86 10 84032881 addresses: .. miao_jm@vip.126.com.
authors: Miao
authors: M
authors: Jiang
authors: Institute of Basic Research in Clinical Medicine, China Academy of Traditional Chinese Medicine, Beijing 100700, China, Institute of Basic Research In Clinical Medicine, China Academy of Traditional Chinese Medicine, Nanxiaojie 16#, Dongzhimennei, Beijing 100700, China. Tel.: +86 10 64014411 EXT 2397; Fax: +86 10 84032881 addresses: .|School of Chinese Medicine, Hong Kong Baptist University, Kowloon, Hong Kong.|E-institute of Shanghai Municipal Education Commission, Shanghai TCM University, Shanghai 201203, China.
authors: Aiping
authors: A
authors: Lu
authors: Computer-Chemie-Centrum and Institute of Organic Chemistry, University of Erlangen-Nürnberg, 91052 Erlangen, Germany.
authors: Johann
authors: J
authors: Gasteiger
mesh_terms: D000465:Algorithms; D002681:China; D004365:Drugs, Chinese Herbal / Q000145:classification*; D008516:Medicine, Chinese Traditional; D008962:Models, Theoretical
chemical_list: D004365:Drugs, Chinese Herbal
keywords: Chinese Herbal Medicines; Classification model; Classification of mixtures; cold and hot properties; self-organizing map