Table 7.

Screening success of the general scoring functions trained with MLR, SMOreg and RF evaluated on the AKT2, KIT, and MK01 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 each compound according to each scoring function (SF) was kept.

Target	Metrics	General SFs
		MLR	SMOreg	RF
AKT2	AUC	0.769	0.800	0.814
ac = 116	EF1% (max = 60.414)	24.166	15.535	13.809
dec = 6,892	BEDROC20	0.421	0.378	0.379
tot = 7,008	BEDROC100	0.394	0.288	0.269
KIT	AUC	0.640	0.635	0.657
ac = 166	EF1% (max = 63.934)	3.016	2.413	5.428
dec = 10,447	BEDROC20	0.148	0.146	0.176
tot = 10,613	BEDROC100	0.063	0.043	0.090
MK01	AUC	0.786	0.766	0.745
ac = 78	EF1% (max = 59.308)	10.314	12.893	7.736
dec = 4,548	BEDROC20	0.352	0.364	0.340
tot = 4.626	BEDROC100	0.153	0.220	0.193