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用比较分子力场(CoMFA)和比较分子相似性指数分析方法(CoMSIA)对一系列与DNA结合的氮蒽类化合物的潜在抗癌活性进行了3D定量构效关系的研究,对模型中的一些参数进行了优化以期得到最好的三维定量构效关系模型,优化结果显示用CoMSIA构建的模型优于用CoMFA构建的模型．通过CoMSIA分析,用训练集所建立的模型有较好的统计性(20个化合物,q2=0．666,r2=0．916),测试集化合物的预测活性与实验值有很好的一致性．本文还给出了主要分子力场的等势线图．
3D quantitative QSAR studies were performed on the potential anticancer activity of a series of DNA-bound a-nitroanthracenes using CoMFA and CoMSIA. Some of the models The parameters were optimized in order to obtain the best three-dimensional quantitative structure-activity relationship model. The optimized results show that the model constructed by CoMSIA is better than the one constructed by CoMFA. Through the CoMSIA analysis, the model established by the training set has a good statistical (20 compounds, q2 = 0.666, r2 = 0.916), the predictive activity of the test set compounds and the experimental values are in good agreement . In this paper, we also give the equipotential graph of the main molecular force fields.