CAS OpenIR  > 研究所(批量导入)
Eigenvalue analysis of peroxisome proliferator-activated receptor gamma agonists
Alternative TitleJ. Chem. Inf. Comput. Sci.
Liao, CZ; Xie, AH; Shi, LM; Zhou, JJ; Lu, XP
2004
Source PublicationJOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
ISSN0095-2338
Volume44Issue:1Pages:230-238
AbstractEigenvalue analysis (EVA) was conducted on a series of Potent agonists of peroxisome proliferator-activated receptor gamma (PPARgamma). Predictive EVA quantitative structure-activity relationship (QSAR) models were established using the SYBYL package, which had conventional r(2) and cross-validated coefficient (q(2)) values up to 0.920 and 0.587 for the AM1 method and 0.863 and 0.586 for the PM3 method, respectively. These models were validated by, a test set containing 18 compounds. The capability to predict by these two models for PPARgamma agonists, with the. best predictive r(pred)(2) value of 0.614 for AM1 and 0.822 for PM3 methods, set a successful example for applying a similar approach in building QSAR models for PPARalpha and -delta that could potentially offer a new opportunity in the design of novel PPAR modulators.; Eigenvalue analysis (EVA) was conducted on a series of Potent agonists of peroxisome proliferator-activated receptor gamma (PPARgamma). Predictive EVA quantitative structure-activity relationship (QSAR) models were established using the SYBYL package, which had conventional r(2) and cross-validated coefficient (q(2)) values up to 0.920 and 0.587 for the AM1 method and 0.863 and 0.586 for the PM3 method, respectively. These models were validated by, a test set containing 18 compounds. The capability to predict by these two models for PPARgamma agonists, with the. best predictive r(pred)(2) value of 0.614 for AM1 and 0.822 for PM3 methods, set a successful example for applying a similar approach in building QSAR models for PPARalpha and -delta that could potentially offer a new opportunity in the design of novel PPAR modulators.
KeywordMolecular Similarity Indexes Thiazolidinedione Antihyperglycemic Agents Beta-phenylpropanoic Acids Ppar-gamma Ligand-binding Biological-activity Crystal-structure Eva Descriptor Field Analysis Qsar
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
DOI10.1021/ci034109c
URL查看原文
Indexed BySCI
Language英语
WOS KeywordMOLECULAR SIMILARITY INDEXES ; THIAZOLIDINEDIONE ANTIHYPERGLYCEMIC AGENTS ; BETA-PHENYLPROPANOIC ACIDS ; PPAR-GAMMA ; LIGAND-BINDING ; BIOLOGICAL-ACTIVITY ; CRYSTAL-STRUCTURE ; EVA DESCRIPTOR ; FIELD ANALYSIS ; QSAR
WOS Research AreaChemistry ; Computer Science
WOS SubjectChemistry, Multidisciplinary ; Computer Science, Information Systems ; Computer Science, Interdisciplinary Applications
WOS IDWOS:000188794600028
Citation statistics
Cited Times:13[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/4927
Collection研究所(批量导入)
Affiliation1.Tsing Hua Univ, Res Inst, Chipscreen Biosci Ltd, Guangdong 518057, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Liao, CZ,Xie, AH,Shi, LM,et al. Eigenvalue analysis of peroxisome proliferator-activated receptor gamma agonists[J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES,2004,44(1):230-238.
APA Liao, CZ,Xie, AH,Shi, LM,Zhou, JJ,&Lu, XP.(2004).Eigenvalue analysis of peroxisome proliferator-activated receptor gamma agonists.JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES,44(1),230-238.
MLA Liao, CZ,et al."Eigenvalue analysis of peroxisome proliferator-activated receptor gamma agonists".JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES 44.1(2004):230-238.
Files in This Item:
File Name/Size DocType Version Access License
Eigenvalue analysis (209KB) 限制开放CC BY-NC-SAApplication Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Liao, CZ]'s Articles
[Xie, AH]'s Articles
[Shi, LM]'s Articles
Baidu academic
Similar articles in Baidu academic
[Liao, CZ]'s Articles
[Xie, AH]'s Articles
[Shi, LM]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Liao, CZ]'s Articles
[Xie, AH]'s Articles
[Shi, LM]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.