呋喃二脒抗寄生虫衍生物的3D_QSAR研究
3D_QSAR INVESTIGATION OF FURAMIDINE DERIVATIVES BY MOLECULAR FIELD ANALYSIS
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摘要: 应用分子场分析法(MFA)对一系列呋喃二脒类抗寄生虫衍生物进行了三维定量构效关系研究,采用偏最小二乘法建模,得到了一个良好的统计模型,r2=0.963,r2cv=0.940. 利用该模型对随即选取的4个化合物组成的测试集进行了预测,外在预测的r2pred值达到0.953.Abstract: The quantitative structure-activity (QSAR) of a series of antiparasitic furamidine derivatives were investigated using molecular field analysis models. Regression analysis was carried out using genetic partial least squares method. A significant model was generated, and r2=0.963, r2cv=0.940. The model had good predictive ability with r2pred=0.953 using a test set of 4 compounds.