Table 5. Overall Performance of Corresponding Non-CP Model “Skin Doctor”, Differentiating Nonsensitizers from Sensitizers, on the Test Set.

AD cutoff1	coverage2	ACC	MCC	CCR	SE	SP	NPV	PPV
0	1.0	0.72	0.41	0.70	0.57	0.82	0.74	0.69
≥0.5	0.96	0.73	0.43	0.71	0.60	0.82	0.75	0.69
≥0.75	0.28	0.78	0.59	0.81	0.89	0.73	0.92	0.64

¹Defined as the mean Tanimoto similarity to the five nearest neighbors.

²Coverage of the classical Skin Doctor is defined as the percentage of compounds in the test set that lie within the AD (i.e., for which a reliable prediction can be made by the model). This can be considered comparable to the definition of efficiency applied in this work, which is defined as the percentage of distinct predictions.