Table 4.
The validation results of selected six GALAHAD models.
| Model | N_Hits | Specificity | Energy | Pareto | Haa | Htb | HRA c | IEI d | CAI e |
|---|---|---|---|---|---|---|---|---|---|
| O-01 | 6 | 2.30 | 12.39 | 0 | 48 | 56 | 100.00% | 3.429 | 3.429 |
| O-12 | 7 | 2.37 | 41.35 | 0 | 48 | 164 | 100.00% | 1.171 | 1.171 |
| O-20 | 6 | 2.18 | 0.12 | 0 | 48 | 64 | 100.00% | 3.000 | 3.000 |
| O-14 | 6 | 2.50 | −0.05 | 0 | 48 | 91 | 100.00% | 2.110 | 2.110 |
aHa is the number of active compounds screened by a pharmacophore model.
bHt is the total number of compounds screened by a pharmacophore model.
c HRA represents the ability to identify active compounds from the test set.
d IEI represents the ability to identify active compounds from nonactive compounds.
e CAI is the comprehensive appraisal index.