Highest scored pharmacophores generated for external validation
See Table 4 for which compounds were left out in each model.
Features | Total Cost | Correlation Coefficient r (r2) | Cost Difference to Null Hypothesis | |
|---|---|---|---|---|
| Model 1 | AHHR | 174.1 | 0.73 (0.53) | 12.4 |
| Model 2 | AHHR | 168.9 | 0.73 (0.53) | 8.8 |
| Model 3 | AHHHR | 168.3 | 0.81 (0.66) | 22 |
| Model 4 | AHR | 171.8 | 0.70 (0.49) | 11 |
| Model 5 | AHHR | 169.9 | 0.75 (0.56) | 14.9 |
A, hydrogen bond acceptor; H, hydrophobe; R, aromatic ring.