Figure 5.

Mapping of present features determining counterfactual predictions for target pair 2. From left to right, exemplary correctly predicted ST(A)- and ST(B)-CPDs from TP2 are shown, onto which present features contributing to a DT prediction based on SHAP values were mapped. Then, CFs are shown with mapped present features determining the prediction of DT activity. Red and blue features support and oppose DT-CPD predictions, respectively. For each compound, the probability of DT activity predicted by the multiclass model is reported. The presentation is according to Figure 4.