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PARM: A practical utility for drug design
Alternative TitleJ. Mol. Graph.
Pei, JF; Zhou, JJ; Xie, GR; Chen, HM; He, XF
2001
Source PublicationJOURNAL OF MOLECULAR GRAPHICS & MODELLING
ISSN1093-3263
Volume19Issue:5Pages:448-+
AbstractTo 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.; 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.
KeywordDrug Design Parm 3d Qsar Pseudoreceptor Model Elemene Anti-hiv Cancer Ace Inhibitor
SubtypeArticle
WOS HeadingsScience & Technology ; Life Sciences & Biomedicine ; Technology ; Physical Sciences
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Indexed BySCI
Language英语
WOS KeywordMOLECULAR-FIELD ANALYSIS ; RECEPTOR SURFACE MODELS ; NOVO LIGAND DESIGN ; ENZYME-INHIBITORS ; CONSTRUCTION ; PROTEINS ; SHAPE ; LUDI
WOS Research AreaBiochemistry & Molecular Biology ; Computer Science ; Crystallography ; Mathematical & Computational Biology
WOS SubjectBiochemical Research Methods ; Biochemistry & Molecular Biology ; Computer Science, Interdisciplinary Applications ; Crystallography ; Mathematical & Computational Biology
WOS IDWOS:000170738800006
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Cited Times:11[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/5775
Collection研究所(批量导入)
AffiliationChinese Acad Sci, Inst Chem Met, Lab Comp Chem, Beijing 100080, Peoples R China
Recommended Citation
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-+.
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