Modeling K(m) values using electrotopological state: Substrates for cytochrome P450 3A4-mediated metabolism
文献类型：期刊论文
| 作者 | Wang, YH; Li, Y; Li, YH; Yang, SL; Yang, L |
| 刊名 | bioorganic & medicinal chemistry letters
 |
| 出版日期 | 2005-09-15 |
| 卷号 | 15期号:18页码:4076-4084 |
| 关键词 | CYP3A4 log (1/K(m)) electrotopological state indices Bayesian-regularized neural network |
| 英文摘要 | in order to determine k(m) values of substrates for cyp3a4-mediated metabolism, an in silico model has been developed in the present work. using electrotopological state (e-state) indices, together with bayesian-regularized neural network (brnn), we have described an in silico method to model log (1/k(m)) values of various substrates. the relative importance of the e-state indices is analyzed by principal component analysis. by using an additional external test set, which is independent of the training set, the robustness and predictivity of the model are also validated. (c) 2005 elsevier ltd. all rights reserved. |
| WOS标题词 | science & technology ; life sciences & biomedicine ; physical sciences |
| 类目[WOS] | chemistry, medicinal ; chemistry, organic |
| 研究领域[WOS] | pharmacology & pharmacy ; chemistry |
| 关键词[WOS] | human liver-microsomes ; in-vitro metabolism ; relative activity factor ; n-demethylation ; oxidative-metabolism ; protease inhibitor ; drug-interactions ; hepatic biotransformation ; kinetic-parameters ; cyp3a subfamily |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000231493400019 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139854]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, Grad Sch, Lab Pharmaceut Resource Discovery, Dalian 116023, Peoples R China 2.Dalian Univ Technol, Sch Chem Engn, Dalian 116012, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, YH,Li, Y,Li, YH,et al. Modeling K(m) values using electrotopological state: Substrates for cytochrome P450 3A4-mediated metabolism[J]. bioorganic & medicinal chemistry letters,2005,15(18):4076-4084. |
| APA | Wang, YH,Li, Y,Li, YH,Yang, SL,&Yang, L.(2005).Modeling K(m) values using electrotopological state: Substrates for cytochrome P450 3A4-mediated metabolism.bioorganic & medicinal chemistry letters,15(18),4076-4084. |
| MLA | Wang, YH,et al."Modeling K(m) values using electrotopological state: Substrates for cytochrome P450 3A4-mediated metabolism".bioorganic & medicinal chemistry letters 15.18(2005):4076-4084. |
入库方式： OAI收割
来源：大连化学物理研究所
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