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化学学报
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化学学报 ›› 2009, Vol. 67 ›› Issue (2): 145-150. 上一篇    下一篇

研究论文

手性羟酸和氨基酸类化合物的构效关系研究

刘 东a,b 章文军a 许 禄*,b

  

  1. (a河北工业大学 应用化学系 天津 300130)
    (b中国科学院长春应用化学研究所 长春 130022)

  • 投稿日期:2008-06-18 修回日期:2008-08-25 发布日期:2009-01-28
  • 通讯作者: 许禄

Quantitative Structure-Activity/Property Relationships for Chiral Hydroxy Acids and Amino Acids

Liu, Dong a,b Zhang, Wenjun a Xu, Lu *,b   

  1. (a Hebei University of Technology, Department of Applied Chemistry, Tianjin 300130)
    (b Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022)
  • Received:2008-06-18 Revised:2008-08-25 Published:2009-01-28
  • Contact: Xu, Lu

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1287

被引次数

52 | 17

构造了用于手性参数衍生的距离矩阵和扩展的距离矩阵, 并且观察了与羟酸类和氨基酸类化合物手性薄层色谱保留指数的相关性, 得到了具有启示性的结果. 引进了扩展的eAm指数和连乘指数, 以及综合运用了三种算法. 所得参数进行了多元回归分析, 得到了单一变量和变量组合的分析结果. 与多元回归分析相比较, 运用人工神经网络法, 使结果得到了较大的改善. 所引进的方法对于化合物构效关系研究具有普遍可用性.

关键词: 手性化合物, 构效关系研究, 手性指数, 回归分析, 人工神经网络

To study quantitative structure-activity/property relationships (QSAR/QSPR) for hydroxy acids and amino acids, the distance matrices and the augmented distance matrices have been constructed to derive the chiral parameters. Several regression results obtained by using these parameters have been achieved. Chiral topological indices eAm by extending Am indices, chiral product parameters as well as their combinations were used to explain the variance in thin-layer chromatographic indices. For the same purpose, artificial neural networks were applied, and the results were improved obviously. The methods suggest that this research can be used for QSAR/QSPR extensively.

Key words: chiral compound, QSAR/QSPR, chiral index, multiple regression analysis, artificial neural network