Table 3.
Decoy set validation. The decoy set validation of Hypo1 obtained highest goodness of fit (GF) score (0.86) and suggested its suitability for virtual screening.
| Parameters | Values |
|---|---|
| Total no. of molecules in database (D) | 75 |
| Total no. of actives in database (A) | 8 |
| Total no. of hit molecules from the database (Ht) | 8 |
| Total no. of active molecules in hit list (Ha) | 7 |
| Percentage Yield of actives ((Ha/Ht) × 100) | 87.5% |
| Percentage Ratio of actives ((Ha/A) × 100) | 88% |
| Enrichment Factor (EF = (Ha/Ht)/(A/D)) | 8.23 |
| False negatives (A − Ha) | 1 |
| False positive (Ht − Ha) | 1 |
| Goodness of fit score (GF) | 0.86 |