CAJ | 학술논문

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(R2)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。
이용전구시량(Vmed)적분자결구수자기술，통과불동원자류형분류방법탐색방향알류적기인독성여조성원자류형지간적구효관계。수궤다조적양본화분방안연구게시，흡당적회귀상관계수(R2)능구재일정정도상피면모형적“과의합”상태，원자화분류형월상세，취월용역함입“과의합”상태중。전분자집적4충원자류형분류방안종합연구게시，화합물적기인독성여분자결구적방향성탄원자다과、방향담원자적체환화주배화정도등인소상관련。분석결과표명：통과불동적원자류형화분방안적종합연구，Vmed방법능구비교직관반영출분자결구적원자류형변화여성질변화관계，유효적지도화합물설계。
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.