Table 2.
Different parameters computed by decoy set method. The GF score confirms the predictive ability of the pharmacophore.
| S. number | Parameters | Values |
|---|---|---|
| (1) | Total number of molecules in database (D) | 107 |
| (2) | Total number of actives in database (A) | 9 |
| (3) | Total number of Hit molecules from the database (Ht) | 9 |
| (4) | Total number of active molecules in Hit list (Ha) | 8 |
| (5) | % yield of active (Ha/Ht) | 88.8 |
| (6) | % ratio of actives [(Ha/A) × 100] | 88 |
| (7) | Enrichment factor (EF) | 9.4 |
| (8) | False negatives (A − Ha) | 1 |
| (9) | False positives (Ht − Ha) | 1 |
| (10) | Goodness of fit score (GF) | 0.71 |
GH = {[Ha∗(3A + Ht)]/(4HtA)}∗[1 − (Ht − Ha)/(D − A)] and EF = (Ha/Ht)/(A/D).