Improving structural similarity based virtual screening using background knowledge

Table 5 Results of the docking run (MCS _ext top 25)

Rank	CID	Score	${Rank}_{{MCS}_{ext}}$	$Δ_{{Rank}_{MCSext}}$
1	ZINC00588723	-10.382184	16	-15
2	24848419	-7.980885	3	-1
3	ZINC01253780	-7.385909	9	-6
4	ZINC00625939	-7.157018	11	-7
5	ZINC01032240	-7.104563	5	0
6	ZINC00864379	-7.052449	10	-4
7	ZINC00026851	-6.910078	19	-12
8	ZINC00714466	-6.702119	6	2
9	ZINC01112466	-6.667553	7	2
10	64715	-6.654007	12	-2

Results of the docking run (MCS_ext top 25). Δ_Rank=Rank_docking−Rank_{MCS or ECFP}. A negative Δ_Rank value means, in the extended similarity the compound is ranked lower, a positive Δ_Rank that it is ranked higher than by the docking procedure. For the complete table, refer to Additional file 1: Table S1.

ISSN: 1758-2946