星座聚类法的改进及其在有机氟农药构效关系识别中的应用

THE IMPROVEMENT OF CONSTELLATION GRAPH AND THE APPLICATION IN THE IDENTIFICATION OF QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP FOR THE FLUORINATED ORGANIC PESTICIDES

星座图法是对复杂模式作聚类分析的一种简便有效方法，作者提出用拉格朗日乘子法对星座路径参数进行优化改进，比较了改进前后的聚类效果，证实了改进后的星座图法不仅具有理论优势，也具有应用价值．最后将星座图法应用于有机氟农药构效关系识别，取得了良好的活性分类结果。

The quantitative structure-astivity relationship (QSAR) problem can be identified by cluster analysis, when the structure parameters of chemicals are considered as components of patterns and the activities of pesticides are discretized into classes. A clustering method of constellatiou graph is employed in this paper to identify the QSAR of fluorinated organic pesticides. Better clustering results are obtained by optimization of the weights of star-tracks using Lagrange operators method.