Table 2.

Docking reports where a ligand was predicted by virtual screening based on general library screening, and subsequently confirmed by crystallography, and the docking pose is compared to the crystal pose. We explicitly exclude those cases where a member of the series was already known, and/or a library around a limited number of scaffolds was used, since our interest is in gauging the performance of virtual screening for ligand discovery

Target	Docking program	Lead inhibitor IC50, µM	Screening Database / Size	Further optimization reported? Best ligand? (IC50, µM)
AmpC β-lactamase [19]	DOCK 3.5	26	ACD / 200,000	Y / 1.0
AmpC β-lactamase [29]	DOCK 3.5	700	ZINC / 137639	N
CCP cavity site [27, 51]	DOCK 3.5	20 (Kd)	ACD / 5500	N
CDK2 [32]	LIDEAUS	0.9 (2.2)	50,000	Y / 1.3 – 4
CTX-M β-lactamase [28]	DOCK 3.5	21	ZINC / 67489	Y / 10
Lysozyme cavity sites [24]	DOCK 3.5 / MM-GBSA	N/A	ACD	N/A
Lysozyme M102Q site [25]	DOCK 3.5	6.3 mM	ACD / 172,000	N/A
Thymidylate synthase [22]	DOCK 3	9.3	FCD / 55,000	Y / 2.3
Tm0936 [30]	DOCK 3.5	44 (Kd)	KEGG / 4200	N/A
β-lactamase [31]	DOCK 3	80	MLSMR / 70,500	Y / 8
TGT [17]	LUDI	8.3	ACD / 120,000	Y / 0.3
Thrombin [21]	SANDOCK	65	365,000	N