【摘要】 杂环类化合物在卫生保健和药物分子设计领域发挥关键作用,在西药中占有重要地位.本工作针对扩展距离矩阵提出了一组范数指数,基于扩展距离矩阵的范数指数构建了一个新的构效关系模型,并对杂环类化合物二苯并呋喃的芳烃受体亲和性(pEC50)以及芳香和杂环芳香胺的诱导有机体变异力(lnR)进行了计算预测.结果表明,基于扩展距离矩阵范数指数建立的构效关系模型可以很好地预测pEC50和lnR.其中,pEC50预测结果的平均绝对误差(AAD)为0.403,相关性系数r2=0.876,lnR预测结果的AAD为0.702,r2=0.779.与其他预测方法的对比结果表明,本工作不仅能够利用一个完全相同的数学表达模型同时对pEC50和lnR进行预测,而且预测结果在准确性和稳定性上都有显著改善.更多还原

【Abstract】 Heterocyclic molecules play a crucial role in health care and in pharmaceutical drug design. A large number of drugs used in Western medical practice are heterocyclic molecules. In this study, a set of norm indexes of the extended distance matrix are proposed. From these a stable and accurate structureproperty relationship model was developed for the prediction of the aryl hydrocarbon receptor binding affinity(pEC50) of dibenzofurans and the mutagenic potency(lnR) of aromatic and heteroaromatic amines.Our results indicate that the new model, based on these norm indexes, provides very satisfactory results,and that the average absolute differences for pEC50prediction and lnR prediction were 0.403 and 0.702with r2(square correlation coefficient) values of 0.876 and 0.779, respectively. A comparison of these results with other methods demonstrates that our method, based only on the same mathematical model,performed better in terms of both accuracy and stability.更多还原