Table 5.

Screening success of the general and target-specific scoring functions trained with MLR, SMOreg and RF for the FA7, RENI, TRYB1 and UROK datasets from DUD-E. ac, dec and tot are the number of active, decoy compounds and the total number of molecules in the final dataset (i.e., compounds that were docked and rescored with DockThor and DockTScore, respectively). Only the top-scored protonation state of a compound according to each scoring function (SF) was kept.

Target	Metrics	General SFs			Protease-specific SFs
		MLR	SMOreg	RF	MLR	SMOreg	RF
FA7	AUC	0.789	0.860	0.875	0.818	0.893	0.869
ac = 112	EF1% (max = 52.973)	8.979	9.876	8.979	12.570	17.059	17.059
dec = 5,821	BEDROC20	0.299	0.346	0.328	0.350	0.478	0.397
tot = 5,933	BEDROC100	0.181	0.181	0.165	0.230	0.333	0.310
RENI	AUC	0.786	0.769	0.763	0.807	0.771	0.782
ac = 73	EF1% (max = 86.425)	16.462	20.577	10.975	17.834	16.462	8.231
dec = 6,236	BEDROC20	0.300	0.334	0.271	0.349	0.346	0.268
tot = 6,309	BEDROC100	0.253	0.281	0.155	0.283	0.207	0.119
TRYB1	AUC	0.619	0.649	0.614	0.651	0.651	0.633
ac = 147	EF1% (max = 51.633)	1.359	1.359	2.038	4.076	7.473	8.153
dec = 7,443	BEDROC20	0.099	0.103	0.080	0.141	0.203	0.169
tot = 7,590	BEDROC100	0.037	0.040	0.046	0.080	0.167	0.167
UROK	AUC	0.740	0.774	0.775	0.762	0.814	0.788
ac = 129	EF1% (max = 69.837)	7.760	8.536	6.208	11.640	14.743	10.088
dec = 8,880	BEDROC20	0.262	0.306	0.295	0.295	0.352	0.283
tot = 9,009	BEDROC100	0.123	0.147	0.118	0.179	0.232	0.182