From: Mapping the 3D structures of small molecule binding sites
 | N (sc-PDB) | AUROC | EF (5%) | BEDROC |
---|---|---|---|---|
ligCav | ||||
 BRD4 (n = 2) | 15 | 1.00 ± 0.00 | 20.03 ± 0.00 | 1.00 ± 0.00 |
 Carbonic anhydrase 2 (n = 3) | 76 | 1.00 ± 0.00 | 19.77 ± 0.00 | 0.99 ± 0.00 |
 CDK2 (n = 3) | 180 | 1.00 ± 0.00 | 19.66 ± 0.07 | 0.97 ± 0.01 |
 Estrogen receptor (n = 5) | 58 | 1.00 ± 0.00 | 20.03 ± 0.00 | 0.96 ± 0.01 |
 HIV-1 protease (n = 3) | 219 | 0.99 ± 0.00 | 19.94 ± 0.00 | 0.99 ± 0.00 |
 Prothrombin (n = 3) | 126 | 1.00 ± 0.00 | 20.03 ± 0.00 | 1.00 ± 0.00 |
fpocket | ||||
 BRD4 (n = 2) | 15 | 0.97 ± 0.03 | 18.67 ± 1.33 | 0.94 ± 0.06 |
 Carbonic anhydrase 2 (n = 3) | 76 | 0.99 ± 0.00 | 18.69 ± 0.00 | 0.93 ± 0.00 |
 CDK2 (n = 3) | 180 | 0.76 ± 0.03 | 8.83 ± 1.74 | 0.43 ± 0.10 |
 Estrogen receptor (n = 5) | 58 | 0.94 ± 0.01 | 16.07 ± 0.17 | 0.80 ± 0.01 |
 HIV-1 protease (n = 3) | 219 | 0.98 ± 0.00 | 19.52 ± 0.00 | 0.97 ± 0.00 |
 Prothrombin (n = 3) | 126 | 0.94 ± 0.01 | 17.76 ± 0.32 | 0.88 ± 0.01 |