拓扑指数与手性化合物构效关系研究

Topology Indices and QSAR Studies on Chiral Compounds

传统的拓扑指数仅考虑原子间的连接关系 ,不能区分手性信息 .故本研究对Am 指数与分子连接性指数进行了扩展 ,并将其用于 3 苯基哌啶类手性化合物的构效关系研究 .扩展后的拓扑指数构造的数学模型优于用传统的Am 指数与分子连接性指数得到的模型 .同时进行了变量的两两相关性测试 ,结果显示所选 3个变量之间的相关性较小 .通过交叉验证 ,证明手性拓扑指数所得到的数学模型是稳定的 .并进一步运用人工神经网络 ,得到了满意的结果 .

Conventional topological indices only describe the connections among atoms, which makes them impossible to discriminate the chiral information. In this article chiral topological indices were obtained by extending A(m) indices and molecular connectivity indices and implemented in QSAR studies on a group of N-alkylated 3-(3-hydroxyphenyl)-piperidines with different pharmacological activity between pairs of enantiomers. The mathematical model obtained by using extended topological indices was better than that of A(m) indices and molecular connectivity indices. And the method of cross-correlation was performed, which showed that the selected variable possessed low correlation. The cross-validation was calculated, demonstrating that the model was steady. Furthermore, the satisfactory results were achieved by using the artificial neural network.