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NEW DRUG R&D OF TRADITIONAL CHINESE MEDICINE: ROLE OF DATA MINING APPROACHES
Yang, Hongjun1; Chen, Jianxin2; Tang, Shihuan1; Li, Zhenkun1; Zhen, Yisong3,4,5; Huang, Luqi1; Yi, Jianqiang6
2009-09-01
发表期刊JOURNAL OF BIOLOGICAL SYSTEMS
卷号17期号:3页码:329-347
文章类型Article
摘要Traditional Chinese Medicine (TCM) documented about 100,000 formulae during past 2500 years. To use and customize them by modern pharmaceutical industry, we make an interdisciplinary effort to study the activity of new drug research and development (R&D) in TCM by introducing data mining approaches to it. We used the migraine formulae as a training set to investigate the possibility of developing new prescription by means of data mining. The activity of new drug R&D of TCM consists of two steps. The first step is to discover new prescriptions (candidates for drugs) from migraine formulae. We present an unsupervised clustering approach based on data mining theory to address the problem in the first step and automatically discover ten new prescriptions from the formulae data. The second step is to develop and optimize the prescriptions discovered by current biomedical approaches. Since Ligusticum chuanxiong Hort (LCH), a kind of herb, is often used to treat migraine and appears in the new prescriptions, we use it as an example and apply supervised regression method based on data mining theory to study the drug R&D activity of TCM. We revised two linear regression methods in order to establish the nonlinear association between three chemical ingredients of LCH and corresponding pharmacological activity and used it to predict the activities. The association is validated by in vitro experiments and we found that the experimental results are consistent with the prediction. Unsupervised clustering and supervised regression cover most part of data mining theory, which means that data mining approaches play a crucial role in new drug R&D in TCM and present a better solution to establish the platform of drug R&D in TCM.
关键词Drug Discovery Traditional Chinese Medicine Data Mining Unsupervised Cluster Supervised Regression Formulae Association Mutual Information
WOS标题词Science & Technology ; Life Sciences & Biomedicine
关键词[WOS]TARGET DISCOVERY ; REGRESSION
收录类别SCI
语种英语
WOS研究方向Life Sciences & Biomedicine - Other Topics ; Mathematical & Computational Biology
WOS类目Biology ; Mathematical & Computational Biology
WOS记录号WOS:000269124600001
引用统计
文献类型期刊论文
条目标识符http://ir.ia.ac.cn/handle/173211/9942
专题综合信息系统研究中心
通讯作者Yang, Hongjun
作者单位1.China Acad Chinese Med Sci, Inst Chinese Mat Med, Beijing 100700, Peoples R China
2.Beijing Univ Chinese Med, Beijing 100029, Peoples R China
3.Chinese Acad Med Sci, FuWai Hosp, Minist Educ, Key Lab Clin Cardiovasc Genet, Beijing 100037, Peoples R China
4.Chinese Acad Med Sci, Cardiovasc Inst, Beijing 100037, Peoples R China
5.Peking Union Med Coll, Beijing 100021, Peoples R China
6.Chinese Acad Sci, Inst Automat, Key Lab Complex Syst & Intelligence Sci, Beijing 100190, Peoples R China
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Yang, Hongjun,Chen, Jianxin,Tang, Shihuan,et al. NEW DRUG R&D OF TRADITIONAL CHINESE MEDICINE: ROLE OF DATA MINING APPROACHES[J]. JOURNAL OF BIOLOGICAL SYSTEMS,2009,17(3):329-347.
APA Yang, Hongjun.,Chen, Jianxin.,Tang, Shihuan.,Li, Zhenkun.,Zhen, Yisong.,...&Yi, Jianqiang.(2009).NEW DRUG R&D OF TRADITIONAL CHINESE MEDICINE: ROLE OF DATA MINING APPROACHES.JOURNAL OF BIOLOGICAL SYSTEMS,17(3),329-347.
MLA Yang, Hongjun,et al."NEW DRUG R&D OF TRADITIONAL CHINESE MEDICINE: ROLE OF DATA MINING APPROACHES".JOURNAL OF BIOLOGICAL SYSTEMS 17.3(2009):329-347.
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