| 酚类化合物的多元回归分析及神经网络法研究 |
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| 引用本文： | 郭明,许禄.酚类化合物的多元回归分析及神经网络法研究[J].物理化学学报,1996,12(11):1027-1030. |
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| 作者姓名： | 郭明 许禄 |
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| 作者单位： | Changchun Institute of Applied Chemistry,The Chinese Academy of Sciences,Changchun 130022 |
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| 摘 要： | 在药物分子设计的诸多参量中，化合物在正辛酸／水中的分配系数的对数lgP是广为应用的一个参量（称为流水性参数）．lgP反映了化合物分子脂溶性的大小·药物分子具有适当的lgP值才能发挥最大的活性·lgP值的实验测定虽然并不困难，但对干至今仍未测定lgP值的化合物或在药物分子
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| 关 键 词： | 拓扑指数 定量结构-活性/性质相关性 酚类化合物 |
| 收稿时间： | 1996-05-13 |
| 修稿时间： | 1996-07-05 |
Study on Phenol Compounds Using Multiple Regression and Neural Network Methods |
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| Guo Ming,Xu Lu.Study on Phenol Compounds Using Multiple Regression and Neural Network Methods[J].Acta Physico-Chimica Sinica,1996,12(11):1027-1030. |
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| Authors: | Guo Ming Xu Lu |
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| Institution: | Changchun Institute of Applied Chemistry,The Chinese Academy of Sciences,Changchun 130022 |
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| Abstract: | In this paper, the molecular connectivity indices and the electronic charge parameters of forty-eight phenol compounds nave been calculated.and applled for studying the relationship between partition coefficients and structure of phenol compounds.The results demonstrate that the properties of compounds can be described better with selective parameters, and the results obtained by neural network are superior to that by multiplle regression. |
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| Keywords: | Topological indices Quantitative structure-activity/property relationship Phenols |
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