Fig. 6

Performance evaluation view for (a) regression and (b) classification QSAR model. In (a), the mean-squared error (MSE) and the coefficient of determination (R2) are used as validation metrics. In (b), the performance is measured on a hold out independent validation test set with the Matthews correlation coefficient (MCC) and the area under the receiver operating characteristic (ROC) curve (AUC). The ROC curve itself is also displayed above the metrics