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按氢分类的分子电性距离矢量(Hydrogen-association classified molecular electronegafivitydistance v ector,H-M ED V)是由4种类型原子间的相互作用得到的一种描述分子二维结构的拓扑描述子。本文根据H-MEDV来研究创新构型抗肿瘤药物德氮吡格(TNBG)及其衍生物活性与其结构之间的关系,利用多元线性回归和逐步回归,建立的4变量模型的相关系数R=0.862。对筛选后建立的模型用留一法交互检验的结果为RCV=0.713,结果表明模型具有较好的预测能力和稳定性。
Hydrogen-classified classified molecular electronegavity distance vector (H-M ED V) is a topological descriptor describing the two-dimensional structure of molecules obtained from the interaction between four types of atoms. Based on H-MEDV, the relationship between the activity of TNBG and its derivatives was studied based on H-MEDV. The multivariate linear regression and stepwise regression were used to establish the correlation coefficient R = 0.862. The result of the RCT of the model established after screening using the one-way reciprocal test is RCV = 0.713. The results show that the model has good predictive ability and stability.