Fig. 6

QSAR-prediction- and AC-classification results for SARS CoV-2 main protease. 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. The precision of the AC-classification task is lacking for the ECFP + kNN technique on \({\mathcal {M}}_{\text {test}}\) and \({\mathcal {M}}_{\text {cores}}\) since this method produced only negative AC-predictions for all trials on this data set. For each plot, the lower right corner corresponds to strong performance at both prediction tasks