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分子电性距离矢量用于三嗪类化合物的构效关系研究
引用本文:张婵娟,张永成,齐尚忠,冯彦琳,张生万.分子电性距离矢量用于三嗪类化合物的构效关系研究[J].分析科学学报,2010,26(1).
作者姓名:张婵娟  张永成  齐尚忠  冯彦琳  张生万
作者单位:1. 山西大学化学化工学院,山西太原,030006
2. 山西省产品质量监督检验所,山西太原,030012
3. 山西大学生命科学学院,山西太原,030006
基金项目:山西省攻关项目(No.20080311082)
摘    要:采用分子电性距离矢量(Molecular Electronegativity Distance Vector,MEDV)表征了三嗪类化合物的分子结构,并运用多元线性回归(Multiple Linear Regression,MLR)建立了该类化合物结构与其发光菌和大型蚤毒性的定量结构-毒性相关(Quanti-tative Structure-Toxicity Relationship,QSTR)模型,同时采用留一法交互检验对所建模型进行了分析和验证,建模计算值的相关系数R分别为0.970和0.952,留一法交互检验预测值的相关系数RLOO分别为0.917和0.921,并进一步阐述了结构与毒性之间的关系。结果表明,三嗪环上π电子离域程度减小有利于毒性增加,侧链N上取代基数目增加,化合物毒性减小。为进一步预测该类化合物的毒性,进行药物筛选提供了有效的理论依据。

关 键 词:分子电性距离矢量  构效关系  三嗪类化合物  

Application of Molecular Electronegativity Distance Vector to the Quantitative Structure-Activity Relationship Study on Triazines
ZHANG Chan-juan,ZHANG Yong-cheng,QI Shang-zhong,FENG Yan-lin,ZHANG Sheng-wan.Application of Molecular Electronegativity Distance Vector to the Quantitative Structure-Activity Relationship Study on Triazines[J].Journal of Analytical Science,2010,26(1).
Authors:ZHANG Chan-juan  ZHANG Yong-cheng  QI Shang-zhong  FENG Yan-lin  ZHANG Sheng-wan
Institution:1.School of Life Science;Shanxi University;Taiyuan 030006;2.College of Chemistry and Chemical Engineering;3.Shanxi Product Quality Supervision and Inspection Institute;Taiyuan 030012
Abstract:The molecular electronegativity distance vector(MEDV)was used to describe the chemical structure of triazines.With the help of multiple linear regression(MLR),the quantitative structure-toxicity relationship(QSTR)model was established.The estimation stability and generalization ability of the model were strictly analyzed by the leave-one-out(LOO) cross-validation(CV) technique.The R values were 0.970 and 0.952,RLOO values were 0.917 and 0.921,respectively,for the calculated results and those predicted by LO...
Keywords:Molecular electronegativity distance vector(MEDV)  Quantitative structure-activity relationship(QSAR)  Triazines
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