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	Molecular docking and 3d-qsar on 2-(oxalylamino) benzoic acid and its analogues as protein tyrosine phosphatase 1b inhibitors
	Zhou, M; Ji, MJ
刊名	Bioorganic & medicinal chemistry letters
	2005-12-15
卷号	15期号:24页码:5521-5525
关键词	Protein tyrosine phosphatase Molecular docking 3d-qsar Comfa
ISSN号	0960-894X
DOI	10.1016/j.bmcl.2005.08.078
通讯作者	Ji, mj(jmj@gucas.ac.cn)
英文摘要	In this paper, molecular docking technique was used to investigate the binding conformation of twelve 2-(oxalylamino) benzoic acid (oba) inhibitors in the active site of ptp1b. the predicted binding affinities are linearly correlated to the experimental values (r(2) = 0.859). furthermore, comparative molecular field analysis (comfa) was conducted based on the binding conformation predicted by molecular docking. the predicted comfa model has satisfactory statistical significance and good actual predicted power. the information from molecular docking and comfa may give us some valuable hints to the optimization of lead compounds. (c) 2005 elsevier ltd. all rights reserved.
WOS关键词	COMPETITIVE INHIBITOR ; FIELD ANALYSIS ; BINDING
WOS研究方向	Pharmacology & Pharmacy ; Chemistry
WOS类目	Chemistry, Medicinal ; Chemistry, Organic
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000233206300035
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2377303
专题	中国科学院大学
通讯作者	Ji, MJ
作者单位	Grad Univ Chinese Acad Sci, Coll Chem & Chem Engn, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Zhou, M,Ji, MJ. Molecular docking and 3d-qsar on 2-(oxalylamino) benzoic acid and its analogues as protein tyrosine phosphatase 1b inhibitors[J]. Bioorganic & medicinal chemistry letters,2005,15(24):5521-5525.
APA	Zhou, M,&Ji, MJ.(2005).Molecular docking and 3d-qsar on 2-(oxalylamino) benzoic acid and its analogues as protein tyrosine phosphatase 1b inhibitors.Bioorganic & medicinal chemistry letters,15(24),5521-5525.
MLA	Zhou, M,et al."Molecular docking and 3d-qsar on 2-(oxalylamino) benzoic acid and its analogues as protein tyrosine phosphatase 1b inhibitors".Bioorganic & medicinal chemistry letters 15.24(2005):5521-5525.

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