Eigenvalue analysis of peroxisome proliferator-activated receptor gamma agonists
文献类型：期刊论文
| 作者 | Liao, CZ; Xie, AH; Shi, LM; Zhou, JJ; Lu, XP |
| 刊名 | JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
 |
| 出版日期 | 2004 |
| 卷号 | 44期号:1页码:230-238 |
| 关键词 | molecular similarity indexes thiazolidinedione antihyperglycemic agents beta-phenylpropanoic acids ppar-gamma ligand-binding biological-activity crystal-structure eva descriptor field analysis qsar |
| ISSN号 | 0095-2338 |
| 其他题名 | J. Chem. Inf. Comput. Sci. |
| 中文摘要 | 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. |
| 英文摘要 | 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. |
| WOS标题词 | Science & Technology ; Physical Sciences ; Technology |
| 类目[WOS] | Chemistry, Multidisciplinary ; Computer Science, Information Systems ; Computer Science, Interdisciplinary Applications |
| 研究领域[WOS] | Chemistry ; Computer Science |
| 关键词[WOS] | MOLECULAR SIMILARITY INDEXES ; THIAZOLIDINEDIONE ANTIHYPERGLYCEMIC AGENTS ; BETA-PHENYLPROPANOIC ACIDS ; PPAR-GAMMA ; LIGAND-BINDING ; BIOLOGICAL-ACTIVITY ; CRYSTAL-STRUCTURE ; EVA DESCRIPTOR ; FIELD ANALYSIS ; QSAR |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000188794600028 |
| 公开日期 | 2013-11-05 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/4927]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 作者单位 | 1.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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：过程工程研究所
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