| 苯环己胺类药物的QSAR研究 |
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| 引用本文： | 史智英,张绍飞,范英芳.苯环己胺类药物的QSAR研究[J].化学研究与应用,2011,23(3):283-288. |
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| 作者姓名： | 史智英 张绍飞 范英芳 |
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| 作者单位： | 山西大学分子科学研究所,山西,太原,030006 |
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| 摘 要： | 采用量子化学密度泛函DFT/B3LYP方法,计算了30个苯环己胺(PCA)类化合物的电子结构参数,结合Chemoffice8.0软件计算的基于距离的拓扑参数,用逐步多元线性回归法建立了其结构参数与药物活性之间的定量结构-活性关系(QSAR).所建模型的复相关系数R=0.9250;用留一法(leave-one-out,L...
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| 关 键 词： | 定量结构-活性关系 苯环己胺 密度泛函 量子化学参数 |
Study on the QSAR of 1-phenylcyclohexylamine |
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| SHI Zhi-ying,ZHANG Shao-fei,FAN Ying-fang.Study on the QSAR of 1-phenylcyclohexylamine[J].Chemical Research and Application,2011,23(3):283-288. |
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| Authors: | SHI Zhi-ying ZHANG Shao-fei FAN Ying-fang |
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| Institution: | SHI Zhi-ying,ZHANG Shao-fei,FAN Ying-fang(Institute of Molecular Science,Shanxi University,Taiyuan 030006,China) |
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| Abstract: | A quantitative structure-activity relationship(QSAR) of a series of 1-phenylcyclohexylamine(PCA)derivaties has been studied by using the density function theory(DFT) and statistical methods.It can be concluded as follows: A reasonable QSAR equation for predicting the activity of PCA compounds was achieved with a quite high correlation coefficient(R=0.9250) by a step multiple regression.The performance of the model was tested through cross-validation by the leave-one-out procedure(LOO) and satisfactory resul... |
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| Keywords: | QSAR PCA DFT quantum chemical indexes |
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