【摘要】 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 ,结果优良更多还原

【Abstract】 Various chemical structures of N,N dimethyl 2 bromo(substituted phenyl) ethylamine derivatives were described by a new molcular distance edge vector (VMDE),whose elements are the modified MDE parameters using electro negativity based on the group.Then the quantitative relationship between the new VMDE and biological activity of 22 N,N dimethyl 2 bromo(substituted phenyl) ethylamine derivatives was constructed by the multiple linear regression method.The results showed that there was a good linear relationship between the new VMDE and the sample′s biological activities with the high correlation coefficient being R =0 9675 and low rooted mean square error being RMS=0 140 and explained variable being EV=0 9619 and the F statistic being F =87 83.The result was better than that from the reference being R =0 917 and S =0 238 and F =50 1.In order to explain the model′s stability and predictive ability,the calibration and cross validation were performed and the results with good stability and predictive abilities were obtained.更多还原