呋喃二脒抗寄生虫衍生物的3D_QSAR研究

详细信息

3D_QSAR INVESTIGATION OF FURAMIDINE DERIVATIVES BY MOLECULAR FIELD ANALYSIS

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.
- 三维定量构效关系 /
- 呋喃二脒 /
- 分子场分析法 /
- 偏最小二乘法
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.
- 3D-QSAR /
- furamidine /
- molecular field analysis /
- genetic partial least squares