(A) Values for all metrics calculated on the validation data for the benchmarking data sets SIDER and Tox21 summarized across all targets: balanced accuracy (Balanced ACC), area under the receiver operator curve (AUC), precision (PREC), recall (REC), F1 score (F1), specificity (SPEC) and MCC of the individual models using no (light gray), the specific (medium gray) and the generic AE (dark gray). (B)deepFPlearn prediction probabilities using the ED model with generic AE on the compounds that have been experimentally measured for quantified target association and, respectively, differentiated into selective and non-specifically acting compounds by Escher et al. [11]. Probability distributions are compared using the Kolmogorow–Smirnow test, and the significance levels for rejecting the null hypotheses that both distributions are similar was ^* for P-values below 0.05. (C) Comparison of the counts of predicted 1 (active) and 0 (inactive) labels for the same compounds as described in Figure B shown for the ED model.