QSAR analysis of the inhibitory activity in vitro β-glucuronidase of dihydropyrimidones and derivatives

F El-Chokrafi, F Khalil, M Bouachrine, Sidi Mohammed, Ben Abdellah, Morocco Fez
In order to find a correlation between the structures of the dihydropyrimidones derivatives with the in vitro inhibitory activity of β-glucuronidase, a Quantitative Structure-Activity Relationship (QSAR) study is applied. This will be achieved using Principal Component Analysis (PCA), Multiple Linear Regression (MLR), Multiple Nonlinear Regression (MNLR) and Artificial Neural Network (ANN). Finally, the cross-validation method (CV) with the leave-one-out (LOO) procedure is used to test the
more » ... ed to test the performance of the neural network, the validity of the selection of the selected descriptors and the proposed model.