Table 1.
The statistical details of 10 Hypogen algorithm-generated pharmacophore hypotheses.
| Hypo no. | Total cost | Δcost a | RMS b | Correlation (R2) | Max fit | Features c |
|---|---|---|---|---|---|---|
| Hypo1 | 95.78 | 50.78 | 0.69 | 0.98 | 9.35 | HBAL, HBAL, HBAL |
| Hypo2 | 101.21 | 45.36 | 0.92 | 0.96 | 9.79 | HBAL, HBAL, HBAL |
| Hypo3 | 105.72 | 40.85 | 1.42 | 0.87 | 10.39 | HBAL, HBAL, HBD, HYP |
| Hypo4 | 106.64 | 39.93 | 1.32 | 0.90 | 9.03 | HBA, HBA, HBAL |
| Hypo5 | 107.38 | 39.18 | 1.50 | 0.86 | 10.10 | HBA, HBAL, HBD, HYP |
| Hypo6 | 107.46 | 39.10 | 1.27 | 0.91 | 9.52 | HBAL, HBAL, HBD |
| Hypo7 | 108.12 | 33.44 | 1.36 | 0.89 | 9.17 | HBA, HBA, HBAL |
| Hypo8 | 108.59 | 37.97 | 1.46 | 0.87 | 11.3 | HBA, HBAL, HBD, HYP |
| Hypo9 | 108.75 | 37.81 | 1.41 | 0.88 | 8.95 | HBAL, HBAL, HBAL |
| Hypo10 | 108.83 | 37.73 | 1.41 | 0.88 | 8.95 | HBA, HBAL, HBAL |
aΔcost is the difference between the null cost (146.57) and the total cost. bRMS is root mean square deviation. cHBAL, hydrogen bond acceptor lipid; HBD, hydrogen bond donor; HBA, hydrogen bond acceptor; HYP, hydrophobic.