期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2011
卷号：2
期号：1
页码：61-70
出版社：University of Mohammed Premier Oujda
摘要：1-N-substituted thiocarbamoyl-3-phenyl-2-pyrazolines and 3,5-substituted-1,4,2-dioxazoles are potent antiamoebic agents. A 3D-QSAR study is applied to a set of 63 molecules. With The multiple linear regression method (MLR) (r = 0.95), the predicted values of activities are in good agreement with the experimental results. The artificial neural network (ANN) techniques, considering the relevant descriptors obtained from the MLR, showed good results; a correlation coefficient of 0.96 was obtained with an 8-3-1 ANN model. As a result of quantitative structure-activity relationships between 1-N-substituted thiocarbamoyl-3-phe nyl-2-pyrazolines and 3,5-substituted-1,4,2-dioxazoles, we found that the model proposed in this study is constituted of major descriptors used to describe these molecules. This model is statistically significant and shows very good stability towards data variation in leave-one-out (LOO) cross-validation (rc v=0.90).
关键词：Antiamoebic activit y; 3D;QSAR model; MLR; ANN; LOO
