摘要
为建立吲哚喹唑啉衍生物类药物抗癌活性的定量结构-活性相关性模型,分析了20个具有不同取代基的吲哚喹唑啉衍生物分子抗癌活性与分子连接性指数mX及其电性拓扑状态指数Im的关系,有效地表征了该衍生物的分子结构.采用多元线性逐步回归方法进行多次优化筛选了2种分子连接性指数0χp,2χp和2种电性拓扑状态指数I7,I16,经逐步回归分析得到了用于预测吲哚喹啉衍生物抗癌活性的定量结构-活性相关(QSAR)模型,回归方程的相关系数为0.820.利用方程计算得到抗癌活性的估算值与实验值之间平均误差只有0.010,此外对模型稳定性和预测能力进行了检验,结果表明模型具有良好的稳健性和预测能力.
In order to establish QSAR model of the antitumor activity of indolo[1,2-b] quinazoline derivatives,the relationships amongst the molecular connectivity indicesmX,the electrotopological state indices Imand the anti-cancer activities of 20 indolo[1,2-b] quinazoline derivatives were analyzed,which nicely represent the molecular structure of the derivatives. Molecular connectivity indices0χp,2χpand electrotopological state indices I7,I16 were selected by multiple linear stepwise regression method. The QSAR model was established by stepwise regression analysis and the correlation coefficient is 0. 820. The average error between estimated value and experimental value is 0. 010. Moreover,the examination of the stability and prediction ability of the model in this paper shows that the model has good stability and prediction ability.
出处
《湖南师范大学自然科学学报》
CAS
北大核心
2015年第6期46-49,共4页
Journal of Natural Science of Hunan Normal University
基金
国家自然科学基金资助项目(21472071)
徐州市绿色技术重点实验室资助项目(SYS2012009)
