【摘要】 构效关系研究中的分子拓扑指数 ( Am)通常仅代表一个化合物的拓扑特征 ,所以预测手性化合物活性的能力较差 .我们对 Am指数进行了扩展 ,得到 e Am指数 ,并将其应用于手性分子的结构 -活性相关研究 .结果表明 ,由手性拓扑指数得到的 QSAR模型比传统的拓扑指数有更好的统计和预测手性化合物活性的能力更多还原

【Abstract】 Generally,the molecular topological indices for QSAR represent only the topological characterization of a compound. So they can′t be used to distinguish chiral or enantiomeric isomers associated with 3D geometry. In this article,chiral topological index was obtained by extending Am index devised by our laboratory. The novel indexes have been implemented in QSAR studies of a set of N -alkylated 3-(3-hydroxyphenyl) piperidines with different pharmacological activities between pairs of enantiomers. The better QSAR models can be obtained by the chiral index than those by conventional descriptors.更多还原