用于QSPR/QSAR的自相关拓扑指数研究

Application of autocorrelation topological index in QSPR/QSAR

为了能更深入地认识取代芳烃的活性/性质与结构间的关系,建立有意义的构效关系模型,定义表征原子活性/性质的特征值为E_i,由E_i 建立取代芳烃的自相关拓扑指数F(t)。其中的F(1)与取代芳烃的8种理化性质、lgK_(ow)、急性毒性等均有良好的相关性。本文计算方法简单,所需参数易得,预测结果满意。

In order to better understand the dependence of activity/property on the structures of the substituted aromatic compounds andto build up significant structure-activity/property models,a new autoeorrelation topological index F(t)based on the Ei,which is acharacteristic value of bioactivity for atom i,is derived in this paper.F(1)among F(t)is highly correlated with lgK_(ow),acute toxicityand 8 physicochemical properties of substituted aromatic compounds.It has been demonstrated that the method possesses the advantageof easy computation.The predicting results with F(1)by the models are also satisfactory.