A New Practice: Study on the Molecular Mechanism of Traditional Chinese   Medicine by Computational Pharmacology Methods: Part 1: Pharmacokinetic   Modeling and Chemical Space Distribution

CORC > 北京大学 > 化学与分子工程学院

	A New Practice: Study on the Molecular Mechanism of Traditional Chinese Medicine by Computational Pharmacology Methods: Part 1: Pharmacokinetic Modeling and Chemical Space Distribution
	Wu, Ding-Hong ; Xu, Xiao-Jie
刊名	letters in drug design discovery
	2011
关键词	Computational pharmacology Pharmacokinetic (PK) modeling Tongguan capsule Chemical space ADME Drug-drug network IN-SILICO PHARMACOLOGY STRUCTURE DATABASE DRUG-METABOLISM INHIBITORS DISCOVERY
英文摘要	To study the drug-like features and ADME properties of Tongguan Capsule (TGC), a Traditional Chinese Medicine (TCM) for coronary heart disease (CHD). A systemic computational pharmacology approach about pharmacokinetic (PK) modeling was introduced to investigate the global nature of TGC, including chemical space distribution, prediction of ADME and construction of network. As a result, the natural components from TGC had similar chemical properties with synthetic drugs; prediction of ADME for TGC afforded an initial and plain view on the metabolism and safety through a macroscopic and holistic view, which involves complicated processes and mechanisms in vivo; the networks make the chemical similarity between natural components and synthetic drugs well visualized. Therefore, Computational approaches can promote our understanding on complex components and bioactivity, even the mechanism and metabolizing process in vivo of TGC.; Chemistry, Medicinal; SCI(E); 3; ARTICLE; 7; 652-658; 8
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/394458]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Wu, Ding-Hong,Xu, Xiao-Jie. A New Practice: Study on the Molecular Mechanism of Traditional Chinese Medicine by Computational Pharmacology Methods: Part 1: Pharmacokinetic Modeling and Chemical Space Distribution[J]. letters in drug design discovery,2011.
APA	Wu, Ding-Hong,&Xu, Xiao-Jie.(2011).A New Practice: Study on the Molecular Mechanism of Traditional Chinese Medicine by Computational Pharmacology Methods: Part 1: Pharmacokinetic Modeling and Chemical Space Distribution.letters in drug design discovery.
MLA	Wu, Ding-Hong,et al."A New Practice: Study on the Molecular Mechanism of Traditional Chinese Medicine by Computational Pharmacology Methods: Part 1: Pharmacokinetic Modeling and Chemical Space Distribution".letters in drug design discovery (2011).