Protein-based alignment in 3D-QSAR of FBPase inhibitors

doi:10.1016/j.ejmech.2010.12.027

	Protein-based alignment in 3D-QSAR of FBPase inhibitors
	Yi, Ping 1,2; Di, Ying-Tong2 ; Liu, Wei 1; Hao, Xiao-Jiang2 ; Ming, Yong 1; Huang, Du-Shu 1; Yang, Jin 1; Yi, Zhong-Zhou 1; Li, Zi-Jing 1; Yang, Rui-Dong 1; Zhang, Ju-Cheng 1
通讯作者	Liu, W (reprint author), Honghe Univ, Key Lab Nat Pharmaceut & Chem Biol Yunnan Prov, Mengzi 661100, Peoples R China
	2011-03-01
发表期刊	EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
ISSN	0223-5234
卷号	46 期号:3 页码:885-892
摘要	Three-dimensional quantitative structure activity relationship (3D-QSAR) studies were performed on Frusectose-1, 6-bisphosphatase (FBPase) inhibitors, based on molecular docking obtained by using GOLD and comparative molecular field analysis (CoMFA). Three random splits into training and test sets had been performed and the high leave-one-out (LOO) cross-validated correlation coefficients q(2) of 0.781, 0.725 and 0.801, respectively, revealed that the models are useful tools for the prediction of test sets as well as newly designed structures against FBPase activity. The superimposed CoMFA models on the receptor site of FBPase are guiding the design of potential inhibitory structures directed against FBPase activity. (C) 2011 Elsevier Masson SAS. All rights reserved.
关键词	3d-qsar Gold Comfa Fbpase
学科领域	Pharmacology & Pharmacy
DOI	10.1016/j.ejmech.2010.12.027
收录类别	SCI
语种	英语
WOS记录号	WOS:000288469200009
引用统计	被引频次：3[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.kib.ac.cn/handle/151853/5327
专题	植物化学与西部植物资源持续利用国家重点实验室
作者单位	1.Honghe Univ, Key Lab Nat Pharmaceut & Chem Biol Yunnan Prov, Mengzi 661100, Peoples R China 2.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources W China, Kunming 650204, Peoples R China
推荐引用方式 GB/T 7714	Yi, Ping,Di, Ying-Tong,Liu, Wei,et al. Protein-based alignment in 3D-QSAR of FBPase inhibitors[J]. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,2011,46(3):885-892.
APA	Yi, Ping.,Di, Ying-Tong.,Liu, Wei.,Hao, Xiao-Jiang.,Ming, Yong.,...&Zhang, Ju-Cheng.(2011).Protein-based alignment in 3D-QSAR of FBPase inhibitors.EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,46(3),885-892.
MLA	Yi, Ping,et al."Protein-based alignment in 3D-QSAR of FBPase inhibitors".EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY 46.3(2011):885-892.

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