三维全息原子场作用矢量用于均三氮苯类衍生物除草活性的QSAR研究

本文利用三维全息原子场作用矢量(3D-HoVAIF)对均三氮苯类衍生物分子结构进行表征,并利用逐步回归结合多元线性回归建立均三氮苯类衍生物除草活性的定量构效关系模型,同时采用内外部双重验证的方法检验模型的稳定性.所建模型相关统计量如下:建模相关系数(R)、留一法(LOO)交互验证相关系数(R_(cv))、外部样本验证相关系数(Q_(ext))和标准偏差(SD)分别为0.897、0.818、0.856和0.470.结果表明,3D-HoVAIF能较好地表征均三氮苯类衍生物分子的结构信息,所建模型具有良好的稳定性和预测能力;同时也指出了SP~3杂化的C之间的立体作用、SP~2杂化的N与SP~3杂化的C之间的立体作用、SP~2杂化C与SP~3杂化的N原子之间的静电作用以及SP~3杂化的C与X(卤素)之间的静电作用是影响该类化合物除草活性的重要因素.为高活性除草剂类分子设计和改造提供理论指导.

Quantitative Structure Activity Relationship studies of the herbicidal activity for 1,3,5-triazine derivatives By 3D-HoVAIF

By applying the three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) to express the structure of 1,3,5-triazine derivatives, the quantitative structure activity relationship (QSAR) model was built from the multiple linear regression (MLR) with variable screening by the stepwise multiple regression technique. In the obtained MLR model , the correlation coefficient R, the leave-one-out (LOO) cross-validation ( CV) , Qext and the standard deviation are 0.897,0.818,0.856and 0.470,respectively. The result shows that 3D-HoVAIF is applicable to the molecular structural characterization and the model has favorable stability and good prediction capabilities. In addition, the result discloses the influence of the key factors on herbicidal activity. Meanwhile the model provides valid theoretical guidance for the high active drug molecular design and modification.