中文摘要：

应用Cerius^2软件中的主成分分析法（PCA）和Var．Jarvis-Patrick聚类方法对新型含噻唑和三唑环的亚胺类杂环化合物进行分类，再用遗传函数算法（GFA）和分子力场分析方法（MFA）分别进行了二维／三维定量构效关系研究（QSAR），所建模型都通过了显著性检验。CV-r^2均大于0．910，表明模型都具有良好的预测可靠性。计算研究表明：分子的热力学性质（各种原子类型AlogP描述符）、空间结构状态（Jurs参数和Shadow参数）和电拓扑状态指数（S—aaCH）是影响活性的主要二维因素。三维研究结果表明，分子的静电作用强弱对活性影响较大。最后根据药物分子设计理论设计了一系列亚胺类化合物，并用所建最优二维／三维QSAR模型进行活性预测与相互验证，筛选出活性可能较高的6个化合物。该研究可为高效亚胺类杀菌剂的研制提供理论指导。

英文摘要：

A series of novel imine heterocyclic compounds containing thiazole and triazole ring were classified by Var. Jarvis-Patrick clustering method coupled with principal component analysis （PCA） and then the quantitative structure-activity relationships （QSAR） were investigated using genetic function approximation （GFA） and molecular field analysis （MFA）, respectively. All models were cross-validated with CV-P over 0. 910 and used to predict the compounds with reported activity. The results demonstrate that all models are significant with good stability and predictability. The 2D-results indicated that molecular thermodynamic properties （ atom type AlogP descriptors）, steric states （ Jurs and Shadow parameters） and electrotopological state indice （S_aaCH） contribute to the activity. The steric function is mostly involved in activity demonstrated by 3D-study. A series of imine compounds were designed according to the theory of drug design and their activity was predicted and reciprocally validated using optimized 2/3D-QSAR models. Six compounds with potential high activity were finally screened. In conclusion, the results in the research are valuable for designing novel effective imine fungicides.