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以基团为基准并借助电负性修正分子距边矢量 (VMDE) ,对N ,N 二甲基 2 溴苯乙胺类衍生物的结构进行表征 ,然后用多元线性回归技术 (MLR)建立新分子距边矢量与其生物活性的相关关系 ,结果表明 :新分子距边矢量与生物活性之间有良好的线性关系 ,复相关系数高达R =0 96 75 ,均方根误差RMS =0 140 ,解释方差EV =0 96 19,统计量F =87 8,优于文献使用常规取代基参数获得的结果 :R =0 917,S =0 2 38,F =5 0 1.为检查模型的稳定性和预测能力 ,还作了随机抽样检验和交互校验 ,结果优良
The structure of N, N-dimethyl-2-bromo-2-phenylethylamine derivatives was characterized on a group basis with the aid of the electronegativity modified molecular distance vector (VMDE), and then multivariate linear regression (MLR) The results showed that there was a good linear relationship between the distance vector and the biological activity of the new molecule, the complex correlation coefficient was as high as R = 0 96 75 and root mean square error RMS = 0 140 Variance EV = 0 96 19, statistic F = 87 8, better than literature using conventional substituent parameters: R = 0 917, S = 0 2 38, F = 5 0 1. To check the stability of the model and Predictive ability, but also made a random sample test and cross validation, the result is excellent