Farnesyltransferase pharmacophore model derived from diverse classes of inhibitors

doi:10.1016/j.bmcl.2006.09.055

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	Farnesyltransferase pharmacophore model derived from diverse classes of inhibitors
	Lu, Aijun ; Zhang, Jian ; Yin, Xiaojin ; Luo, Xiaomin; Jiang, Hualiang
刊名	BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
	2007
卷号	17 期号:1 页码:243-249
关键词	farnesyltransferase inhibitor anticancer pharmacophore model QSAR
ISSN号	0960-894X
DOI	10.1016/j.bmcl.2006.09.055
文献子类	Article
英文摘要	A three-dimensional pharmacophore model was developed based on 25 currently available inhibitors, which were carefully selected with great diversity in both molecular structure and bioactivity as required by HypoGen program in the Catalyst software, for discovering new farnesyltransferase (FTase) inhibitors. The best hypothesis (Hypo1), consisting of four features, namely, two hydrogen-bond acceptors, one hydrophobic point, and one ring aromatic feature, has a correlation coefficient of 0.949, a root-mean-square deviation of 1.321, and a cost difference of 163.15, suggesting that a highly predictive pharmacophore model was successfully obtained. The application of the model shows great success in predicting the activities of 227 known FTase inhibitors in our test set with a correlation coefficient of 0.776 with a cross-validation of 98% confidence level. Accordingly, our model should be reliable in identifying structurally diverse compounds with desired biological activity. (c) 2006 Elsevier Ltd. All rights reserved.
WOS关键词	FARNESYL-PROTEIN TRANSFERASE ; RAS FARNESYLTRANSFERASE ; GERANYLGERANYLTRANSFERASE-I ; RECEPTOR ANTAGONISTS ; N-ARYLPIPERAZINONES ; BIOLOGICAL-ACTIVITY ; POTENT ; DERIVATIVES ; DESIGN ; IDENTIFICATION
WOS研究方向	Pharmacology & Pharmacy ; Chemistry
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000243630500048
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/273364]
专题	药物发现与设计中心
通讯作者	Jiang, Hualiang
作者单位	1.JiangSu Simcere Pharmaceut Res Co Ltd, Nanjing 210042, Peoples R China 2.E China Univ Sci & Technol, Sch Pharm, Shanghai 200237, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Biol Sci, Shanghai Inst Mat Med, Ctr Drug Discovery & Design,State Key Lab Drug Re, Shanghai 200031, Peoples R China
推荐引用方式 GB/T 7714	Lu, Aijun,Zhang, Jian,Yin, Xiaojin,et al. Farnesyltransferase pharmacophore model derived from diverse classes of inhibitors[J]. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS,2007,17(1):243-249.
APA	Lu, Aijun,Zhang, Jian,Yin, Xiaojin,Luo, Xiaomin,&Jiang, Hualiang.(2007).Farnesyltransferase pharmacophore model derived from diverse classes of inhibitors.BIOORGANIC & MEDICINAL CHEMISTRY LETTERS,17(1),243-249.
MLA	Lu, Aijun,et al."Farnesyltransferase pharmacophore model derived from diverse classes of inhibitors".BIOORGANIC & MEDICINAL CHEMISTRY LETTERS 17.1(2007):243-249.