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. |