马国正, 罗东升. 呋喃二脒抗寄生虫衍生物的3D_QSAR研究[J]. 华南师范大学学报(自然科学版), 2009, 1(3): 60-63 .
引用本文: 马国正, 罗东升. 呋喃二脒抗寄生虫衍生物的3D_QSAR研究[J]. 华南师范大学学报(自然科学版), 2009, 1(3): 60-63 .
3D_QSAR INVESTIGATION OF FURAMIDINE DERIVATIVES BY MOLECULAR FIELD ANALYSIS[J]. Journal of South China Normal University (Natural Science Edition), 2009, 1(3): 60-63 .
Citation: 3D_QSAR INVESTIGATION OF FURAMIDINE DERIVATIVES BY MOLECULAR FIELD ANALYSIS[J]. Journal of South China Normal University (Natural Science Edition), 2009, 1(3): 60-63 .

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

  • 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.

     

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