Fig. 5

QSAR-prediction- and AC-classification results for factor Xa. For each plot, the x-axis corresponds to a combination of MMP-set and AC-classification performance metric and the y-axis shows the QSAR-prediction performance on the molecular test set \({\mathcal {D}}_{\text {test}}\). The total length of each error bar equals twice the standard deviation of the performance metric measured over all \(mk = 3*2 = 6\) hyperparameter-optimised models. For each plot, the lower right corner corresponds to strong performance at both prediction tasks