摘要
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.
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 eArn 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.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2009年第2期145-150,共6页
Acta Chimica Sinica
基金
河北省基金(No. B2005000007)资助项目.
作者简介
E-mail： luxu@ciac.jl.cn
