三唑并嘧啶衍生物抑菌活性的定量构效关系模型

Quantitative Structure-Activity Relationship of the Fungicidal Activity for Triazolo Pyrimidine Derivatives

基于分子图论,计算21种三唑并嘧啶衍生物的电性距离矢量,通过最佳变量子集回归建立这些化合物对小麦赤霉病菌抑菌活性的最佳三元定量构效关系模型.交叉验证和预测结果表明,该模型具有良好的稳定性和预测能力,分析显示,与三唑并嘧啶衍生物对小麦赤霉病菌抑菌活性相关的5个结构碎片分别为—S—,—O—,X—,～CH～及—C—.

Based on the molecular graphic theory,molecular electronegativity distance vectors of 21 triazolo pyrimidine derivatives were calculated.The best 3-variable quantitative structure-activity relationship（QSAR）model between the descriptors and fungicidal activity of above-mentioned compounds to Gibberella zeae was developed using leaps-and-bounds regression.Cross validation and prediction results show that the model is of good stability and powerful prediction ability.Results show that the main structural factors influencing the fungicidal activity of the derivatives are the 5 sub-structures such as—S—,—O—,X—,～CH～ and—C—.