Data mining of toxic chemicals: Structure patterns and QSAR

doi:10.1007/s0089490050252

CORC > 北京大学 > 化学与分子工程学院

	Data mining of toxic chemicals: Structure patterns and QSAR
	Wang, JS ; Lai, LH ; Tang, YQ
刊名	journal of molecular modeling
	1999
关键词	toxic chemicals database mining structure patterns QSAR MOLECULAR-FIELD ANALYSIS DRUG DESIGN BINDING SHAPE
DOI	10.1007/s0089490050252
英文摘要	We take a two-step strategy to explore noncongeneric toxic chemicals from the database RTECS: the screening of structure patterns and the generation of a detailed relationship between structure and activity. An efficient similarity comparison is proposed to screen chemical patterns for further QSAR analysis. Then CoMFA study is carried out on one structure pattern as an example of the implementation, and the result shows that QSAR studies of structure patterns can provide an estimate of the activity as well as a detailed relationship between activity and structure. From the performance of overall procedure, such a stepwise scheme is demonstrated to be feasible and effective to mine a database of toxic chemicals.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000083742700002&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Biochemistry & Molecular Biology; Biophysics; Chemistry, Multidisciplinary; Computer Science, Interdisciplinary Applications; SCI(E); 8; ARTICLE; 11; 252-262; 5
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/215060]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Wang, JS,Lai, LH,Tang, YQ. Data mining of toxic chemicals: Structure patterns and QSAR[J]. journal of molecular modeling,1999.
APA	Wang, JS,Lai, LH,&Tang, YQ.(1999).Data mining of toxic chemicals: Structure patterns and QSAR.journal of molecular modeling.
MLA	Wang, JS,et al."Data mining of toxic chemicals: Structure patterns and QSAR".journal of molecular modeling (1999).