PARM: A practical utility for drug design

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	PARM: A practical utility for drug design
	Pei, JF; Zhou, JJ; Xie, GR; Chen, HM; He, XF
刊名	JOURNAL OF MOLECULAR GRAPHICS & MODELLING
	2001
卷号	19 期号:5 页码:448-+
关键词	drug design PARM 3D QSAR pseudoreceptor model elemene anti-HIV cancer ACE inhibitor
ISSN号	1093-3263
其他题名	J. Mol. Graph.
中文摘要	To accommodate situations in which the 3D structure of the target receptor is not available, we have developed the Pseudo Atomic Receptor Model (PARM) software package. In this article we describe PARM and illustrate its use with three examples: elemenes (potential anticancer drugs), angiotensin converting enzyme inhibitors, and human HIV-1 inhibitors TTD (1,1,3-trioxo-2H, 4H-thieno[3,4-e][1,2,4] thiadiazine derivatives). The results show that PARM can build models with favorable cross-validation statistics (R-cv(2) values 0.7-0.9) and give helpful SAR insight. PARM has certain advantages: (a) it can be used for many systems, regardless of whether the 3D structure of the receptor is, known; (b) PARM models were demonstrated to be highly statistically reliable; and (c) PARM analyses are robust and reproducible. (C) 2001 by Elsevier Science Inc.
英文摘要	To accommodate situations in which the 3D structure of the target receptor is not available, we have developed the Pseudo Atomic Receptor Model (PARM) software package. In this article we describe PARM and illustrate its use with three examples: elemenes (potential anticancer drugs), angiotensin converting enzyme inhibitors, and human HIV-1 inhibitors TTD (1,1,3-trioxo-2H, 4H-thieno[3,4-e][1,2,4] thiadiazine derivatives). The results show that PARM can build models with favorable cross-validation statistics (R-cv(2) values 0.7-0.9) and give helpful SAR insight. PARM has certain advantages: (a) it can be used for many systems, regardless of whether the 3D structure of the receptor is, known; (b) PARM models were demonstrated to be highly statistically reliable; and (c) PARM analyses are robust and reproducible. (C) 2001 by Elsevier Science Inc.
WOS标题词	Science & Technology ; Life Sciences & Biomedicine ; Technology ; Physical Sciences
类目[WOS]	Biochemical Research Methods ; Biochemistry & Molecular Biology ; Computer Science, Interdisciplinary Applications ; Crystallography ; Mathematical & Computational Biology
研究领域[WOS]	Biochemistry & Molecular Biology ; Computer Science ; Crystallography ; Mathematical & Computational Biology
关键词[WOS]	MOLECULAR-FIELD ANALYSIS ; RECEPTOR SURFACE MODELS ; NOVO LIGAND DESIGN ; ENZYME-INHIBITORS ; CONSTRUCTION ; PROTEINS ; SHAPE ; LUDI
收录类别	SCI
原文出处	://WOS:000170738800006
语种	英语
WOS记录号	WOS:000170738800006
公开日期	2013-11-14
内容类型	期刊论文
版本	出版稿
源URL	[http://ir.ipe.ac.cn/handle/122111/5775]
专题	过程工程研究所_研究所（批量导入）
作者单位	Chinese Acad Sci, Inst Chem Met, Lab Comp Chem, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	Pei, JF,Zhou, JJ,Xie, GR,et al. PARM: A practical utility for drug design[J]. JOURNAL OF MOLECULAR GRAPHICS & MODELLING,2001,19(5):448-+.
APA	Pei, JF,Zhou, JJ,Xie, GR,Chen, HM,&He, XF.(2001).PARM: A practical utility for drug design.JOURNAL OF MOLECULAR GRAPHICS & MODELLING,19(5),448-+.
MLA	Pei, JF,et al."PARM: A practical utility for drug design".JOURNAL OF MOLECULAR GRAPHICS & MODELLING 19.5(2001):448-+.