Table 15.
Pharmacophore features and inter-feature distances (Å) for first generation pharmacophores. The 6 point pharmacophore includes all features from Table 14. The 5 point pharmacophores 5a, 5b, 5c, and 5d are lacking the single point 2, 3, 4, and 5, respectively. Pharmacophore 4a lacks features 4 and 5. Pharmacophore 4b lacks features 3 and 4. Pharmacophore 4c lacks features 2 and 5. Pharmacophore 4d lacks features 2 and 3.
| Test Set Metrics | ||||||
|---|---|---|---|---|---|---|
| # | Hits | TPa | FP | Hit rateb | Recovery % |
Negative Accuracy |
| 6 point | 0 | 0 | 0 | 0 | 0 | 100 |
| 5a | 2 | 0 | 2 | 0 | 0 | 99.4 |
| 5b | 5 | 0 | 5 | 0 | 0 | 98.6 |
| 5c | 1 | 0 | 1 | 0 | 0 | 99.7 |
| 5d | 2 | 1 | 1 | 50 | 0.9 | 99.7 |
| 4a | 9 | 1 | 8 | 11 | 0.9 | 97.7 |
| 4b | 23 | 5 | 18 | 22 | 4.5 | 94.8 |
| 4c | 9 | 2 | 7 | 22 | 1.8 | 98.0 |
| 4d | 50 | 14 | 36 | 28 | 12.6 | 89.6 |