【摘要】 为了研究新的抗糖尿病药物的构效关系,定义并计算了多取代香豆素磺酰脲类化合物的原子特征值iδ,利用量子化学计算方法构建了新的拓扑指数T和基团参数N,基于多元回归技术研究了对这种降血糖药物的熔点作出精确估算的定量构效关系,得到的二元回归方程为:mp=-6.393 1T+107.425 7N+260.080 9,T和N不仅对这些化合物具有较好的结构选择性,而且与其熔点具有较好的相关性。为了检验模型的稳健性和预测能力,还进行了留一法交互校验。更多还原

【Abstract】 In order to get QSPR for new antidiabetic drugs,atomic characteristic value δ_i of polysubstitution coumarins-6-sulfonylureas were defined and calculated,then with AM1 a now topological index T and group parameter N was obtained.QSPR for estimating melting point of the hypoglycemic were developed based on multiple regression,and the regression equation was proposed as follows:mp=-6.3931T+107.4257N+260.0809.It is found that T and N have not only good structure selectivity but also highly correlativity of the melting point of the polysubstitution coumarins-6-sulfonylureas for these compounds.To test the equation stability and prediction ability of the model,it is essential to perform a cross validation(CV)procedure.Satisfactory CV results have been obtained by using one external predicted sample every time with high correlation coefficients.更多还原