| 分子三维投影法在苯酚类化合物构效关系研究中的应用 |
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| 引用本文： | 张庆友,许禄.分子三维投影法在苯酚类化合物构效关系研究中的应用[J].高等学校化学学报,2002,23(11):2125-2128. |
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| 作者姓名： | 张庆友 许禄 |
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| 作者单位： | 中国科学院长春应用化学研究所, 长春130023 |
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| 基金项目： | 国家自然科学基金 (批准号 :2 0 0 770 2 6 )资助 |
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| 摘 要： | 对苯酚类化合物进行三维投影得到了5个形状参数,将其与3个Am指数及8个量子化学参数相结合.由最佳变量子集回归法对变量进行了压缩与选择,运用多元回归分析和人工神经网络法分别构造了预测数学模型,得到了满意的结果.
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| 关 键 词： | 苯酚类化合物 构效关系 三维投影 多元线性回归分析 人工神经网络 |
| 文章编号： | 0251-0790(2002)11-2125-04 |
| 收稿时间： | 2001-11-23 |
Applications of the Method of Three-dimensional Projection of a Molecule in Quantitative Structure-activity Relationship of Phenol Derivatives |
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| ZHANG Qing-You,XU Lu.Applications of the Method of Three-dimensional Projection of a Molecule in Quantitative Structure-activity Relationship of Phenol Derivatives[J].Chemical Research In Chinese Universities,2002,23(11):2125-2128. |
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| Authors: | ZHANG Qing-You XU Lu |
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| Institution: | Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China |
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| Abstract: | Five variables for phenol derivatives were calculated by molecular projection in three-dimensional space, which were combined with eight quantum-chemical parameters and three Am indices. These variables were selected by using leaps-and-bounds regression analysis. Multiple linear regression analysis and artificial neural networks were performed, and the results obtained by using artificial neural networks are superior than that obtained by using multiple linear regression. |
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| Keywords: | Phenols QSAR Three-dimensional projection Multiple linear regression analysis Artificial neural network |
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