Table 3.

Performance Summary of Three Interpretable Methods for Five Case Studies

		DeepAffinity+				DeepRelations				Gao et al.
protein	ligand	affinity error	contact AUROC	contact AUPRC	top-10 contact precision	affinity error	contact AUROC	contact AUPRC	top-10 contact precision	affinity error	contact AUROC	contact AUPRC	top-10 contact precision
Two Compounds Bind to the Same Pocket of a New, Nonhomologous Protein (Different Affinity-Prediction Quality)
CA2	AL1	1.89	0.658	0.284	0.5	2.70	0.828	0.075	0.6	3.28	0.500	0.006	0.0
	IT2	2.92	0.601	0.034	0.3	3.03	0.780	0.309	0.5	3.09	0.630	0.009	0.0
Two New Compounds Bind to Distinct Pockets of a Protein
PYGM	CPB	0.10	0.552	0.006	0.1	0.39	0.513	0.005	0.0	0.61	0.522	0.001	0.0
	T68	0.68	0.944	0.675	1.0	0.66	0.908	0.610	1.0	1.80	0.635	0.006	0.0
A New Compound Very Dissimilar to Training Compounds Binds to a New Protein Nonhomologous to Training Proteins
LCK	LHL	2.12	0.500	0.053	0.4	1.30	0.702	0.053	0.4	2.89	0.540	0.005	0.0