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学科主题: 药学
题名:
Studies on three-dimensional QSAR of muscarinic receptor agonists
作者: Zhu, J; Niu, Y; Lu, W; Lei, XP
关键词: M-1 receptor ; agonists ; CoMFA ; quantitative structure-activity relationships(QSAR)
刊名: ACTA PHYSICO-CHIMICA SINICA
发表日期: 2005-11-01
DOI: 10.3866/PKU.WHXB20051113
卷: 21, 期:11, 页:1259-1262
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
关键词[WOS]: MOLECULAR-FIELD ANALYSIS ; XANOMELINE ; ANALOGS
英文摘要:

Three dimensional structure-activity relationship of 55 muscarinic receptor agonists were studied using comparative molecular field analysis (CoMFA) technique. The relationship between the activities and structures was significant with cross-validated value (q(2)) non-cross-validated value (R-2) and standard error of estimate(SEE) of 0.507, 0.982 and 0.218, respectively. The result indicated that there is a good correlation between the distribution of molecular steric and electrostatic field and bioactivity. This model can not only well predict the activity of the compound in the training set and test set, but also contribute to gain further insights into the requirements for potential agonists and rational design of novel molecules based on the CoMFA contour plots.

语种: 中文
WOS记录号: WOS:000233313800013
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.bjmu.edu.cn/handle/400002259/59763
Appears in Collections:北京大学药学院_期刊论文

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作者单位: Peking Univ, Sch Pharmaceut Sci, Beijing 100083, Peoples R China

Recommended Citation:
Zhu, J,Niu, Y,Lu, W,et al. Studies on three-dimensional QSAR of muscarinic receptor agonists[J]. ACTA PHYSICO-CHIMICA SINICA,2005,21(11):1259-1262.
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