量化参数在黄酮类化合物构效关系研究中的应用

Studies on Structures and Activities of Flavone Derivatives With Quantum-Chemical Descriptors

将量子化学参数应用于黄酮类化合物的结构与抗肿瘤活性的相关分析中 ,并运用最佳子变量集算法对变量进行压缩和计算分析 ,获得了比较好的相关模型。

In this study, Quantum\|chemical descriptors were calculated for the relationship analysis of antitumor flavone derivatives. The algorithm of “Leaps and Bounds” was performed for selection of the variables and the satisfactory results were obtained.