Table 1.
Features, selectivity scores, and validation results of the receptor-ligand-based pharmacophore models. TP, true positive; TN, true negative; FP, false positive; FN, false negative; SE, sensitivity; SP, specificity.
| Model | Features | Selectivity Score | Total Actives | Total Inactives | TP | TN | FP | FN | SE | SP |
|---|---|---|---|---|---|---|---|---|---|---|
| A01 | AADHHH | 10.516 | 85 | 8397 | 13 | 7820 | 577 | 72 | 0.15294 | 0.93128 |
| A02 | AAHHHH | 9.6023 | 85 | 8397 | 69 | 6613 | 1784 | 16 | 0.81176 | 0.78754 |
| A03 | AADHH | 9.0011 | 85 | 8397 | 30 | 6542 | 1855 | 55 | 0.35294 | 0.77909 |
| A04 | ADHHH | 9.0011 | 85 | 8397 | 60 | 5688 | 2709 | 25 | 0.70588 | 0.67738 |
| A05 | AADHH | 9.0011 | 85 | 8397 | 18 | 6984 | 1413 | 67 | 0.21176 | 0.83173 |
| A06 | ADHHH | 9.0011 | 85 | 8397 | 20 | 7275 | 1122 | 65 | 0.23529 | 0.86638 |
| A07 | AADHH | 9.0011 | 85 | 8397 | 24 | 7059 | 1338 | 61 | 0.28235 | 0.84066 |
| A08 | AAHHH | 8.0875 | 85 | 8397 | 72 | 3865 | 4532 | 13 | 0.84706 | 0.46028 |
| A09 | AAHHH | 8.0875 | 85 | 8397 | 80 | 4677 | 3720 | 5 | 0.94118 | 0.55698 |
| A10 | AAHHH | 8.0875 | 85 | 8397 | 69 | 3497 | 4900 | 16 | 0.81176 | 0.41646 |