Table 1.

Basic information of the four test sets used in the molecular docking test

Target protein	Number of ligands	Binding affinity range (nM)	PDB ID of the template complex structure	References given by BindingDB
HIV-1 protease	12	0.0045–5.3	2HB3	J Med Chem, 2006, 49:5252–61; J Med Chem, 2009, 52:7689–705
Carbonic anhydrase 2	15	20–330	3MYQ	Bioorg Med Chem, 2010, 18:7357–64; Eur J Med Chem, 2012, 51:259–70.
Beta-secretase 1	14	3–380	2VJ7	Bioorg Med Chem Lett, 2008, 18:1022–6; Bioorg Med Chem Lett, 2009, 19:3664–8
Checkpoint kinase 1	15	5–50,000	3U9N	ACS Med Chem Lett, 2012, 3:123–128.