不同原子分类方案的电矩矢量对芳香胺类的基因毒性的综合研究

The comprehensive research of genotoxicity for aniline based on different classification of atom type in vector of molecular electronegative algorithm

利用电矩矢量(Vmed)的分子结构数字技术,通过不同原子类型分类方法探索芳香胺类的基因毒性与组成原子类型之间的构效关系。随机多组的样本划分方案研究揭示,恰当的回归相关系数(R^2)能够在一定程度上避免模型的"过拟合"状态,原子划分类型越详细,就越容易陷入"过拟合"状态中。全分子集的4种原子类型分类方案综合研究揭示,化合物的基因毒性与分子结构的芳香性碳原子多寡、芳香氮原子的替换和稠环化程度等因素相关联。分析结果表明:通过不同的原子类型划分方案的综合研究,Vmed方法能够比较直观反映出分子结构的原子类型变化与性质变化关系,有效的指导化合物设计。

Based on the different schemes for classification of atomic type in the vector of molecular electronegative distance （Vmed）, the QSAR between genotoxicity and special atom type in anilines was researched. The analyzed result illuminated the optimal QSAR regression model was correlated with the appropriate correlated coefficient （R） and it is effective method to avoid stepping into overfitting. The more abundant atom types were implemented, the more stepped into overfitting. The comprehensive analysis using four schemes of classification of atom type indicated genotoxicity for anilines were correlated with the numbers of aromatic carbon or polynuclear aromatics and whether or not with nitrogen inserted aromatic ring. The results also illustrated that the methods for Vmed is relative intuitionistic to extract the relationship between atom type and property for compounds and help us design candidate compounds.