中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: Modeling K(m) values using electrotopological state: Substrates for cytochrome P450 3A4-mediated metabolism
作者: Wang, YH;  Li, Y;  Li, YH;  Yang, SL;  Yang, L
关键词: CYP3A4 ;  log (1/K(m)) ;  electrotopological state indices ;  Bayesian-regularized neural network
刊名: BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
发表日期: 2005-09-15
DOI: 10.1016/j.bmcl.2005.06.015
卷: 15, 期:18, 页:4076-4084
收录类别: SCI
文章类型: Article
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
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.
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
语种: 英语
WOS记录号: WOS:000231493400019
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139854
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


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

Recommended Citation:
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.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Wang, YH]'s Articles
 [Li, Y]'s Articles
 [Li, YH]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Wang, YH]‘s Articles
 [Li, Y]‘s Articles
 [Li, YH]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

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

 

 

Valid XHTML 1.0!
Powered by CSpace