vSDC: a method to improve early recognition in virtual screening when limited experimental resources are available

Table 2 Examples to illustrate particular results with 2 and 4 programs

Protein	Number of hits found in n _test tested molecules
Protein	Gold	Glide	Surflex	FlexX	vSDC_gg	vSDC_sf	vSDC_ggsf	USC
Ampc (β-lactamase)	1	1	0	0	2	2	4	0
Thb (thyroid hormone receptor β1)	15	14	7	6	16	16	20	10
Cp3a4 (cytochrome P450 3A4)	2	1	2	2	3	2	2	2
Thrb (thrombin)	16	28	17	25	22	43	33	25
Try1 (trypsin I)	26	28	28	37	32	49	45	36

The proteins are named according to their abbreviations given in the DUD-E and their function in brackets. All examples are based on n _test = 50, therefore, for USC the results were the average between n _test = 48 and n _test = 52

ISSN: 1758-2946