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Studies on three-dimensional QSAR of muscarinic receptor agonists
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
2005-11-01
DOI10.3866/PKU.WHXB20051113
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
引用统计
被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.bjmu.edu.cn/handle/400002259/59763
专题北京大学药学院
作者单位Peking Univ, Sch Pharmaceut Sci, Beijing 100083, Peoples R China
推荐引用方式
GB/T 7714
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.
APA Zhu, J,Niu, Y,Lu, W,&Lei, XP.(2005).Studies on three-dimensional QSAR of muscarinic receptor agonists.ACTA PHYSICO-CHIMICA SINICA,21(11),1259-1262.
MLA Zhu, J,et al."Studies on three-dimensional QSAR of muscarinic receptor agonists".ACTA PHYSICO-CHIMICA SINICA 21.11(2005):1259-1262.
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