Table 6.

Screening success of the general and PPI-specific scoring functions trained with MLR, SMOreg and RF evaluated on the Bcl2-like protein/BAX and MDM2/p53 datasets. ac, inac and tot are the number of active, inactive 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			PPI-specific SFs
		MLR	SMOreg	RF	MLR	SMOreg	RF
Bcl2-like protein/BAX	AUC	0.755	0.838	0.740	0.709	0.801	0.716
ac = 98	EF1% (max = 51.510)	22.664	20.604	20.604	29.876	23.695	22.664
inac = 4,950	BEDROC20	0.370	0.375	0.330	0.471	0.474	0.418
tot = 5,048	BEDROC100	0.386	0.368	0.378	0.539	0.445	0.430
MDM2/p53	AUC	0.741	0.791	0.794	0.736	0.654	0.553
ac = 114	EF1% (max = 50.991)	4.400	4.400	6.154	2.637	1.758	5.275
inac = 5,699	BEDROC20	0.204	0.251	0.262	0.163	0.114	0.117
tot = 5,813	BEDROC100	0.010	0.112	0.124	0.068	0.042	0.090