Table 1. Statistical results of the top 10 pharmacophore hypotheses generated by HypoGen algorithm.
| Hypothesis | Total cost | Cost differencea | RMSD | Correlation | Features |
|---|---|---|---|---|---|
| Hypo1 | 114.523 | 70.905 | 0.6977 | 0.9582 | HBA, HBD, HY, RA, 3EV |
| Hypo2 | 126.821 | 58.607 | 1.4805 | 0.8501 | HBA, HBA, HY, RA, 2EV |
| Hypo3 | 128.250 | 57.178 | 1.5159 | 0.8421 | HBD, HY, RA, RA, 2EV |
| Hypo4 | 129.810 | 55.618 | 1.5422 | 0.8364 | HBD, HY, HY, RA, EV |
| Hypo5 | 131.894 | 53.534 | 1.6062 | 0.8205 | HBA, HBD, HY, RA, 2EV |
| Hypo6 | 132.019 | 53.409 | 1.5994 | 0.8226 | HBD, HY, HY, RA, EV |
| Hypo7 | 132.057 | 53.371 | 1.6118 | 0.8192 | HBA, HBD, HY, RA, 2EV |
| Hypo8 | 132.409 | 53.019 | 1.6185 | 0.8176 | HBD, HY, HY, HY, EV |
| Hypo9 | 132.532 | 52.896 | 1.6058 | 0.8212 | HBD, HY, HY, RA, EV |
| Hypo10 | 133.136 | 52.292 | 1.6381 | 0.8126 | HBD, HY, HY, HY, RA |
Null cost=185.428; Fixed cost=98.2482; Configuration cost=14.3877;
aCost difference=null cost–total cost; Abbreviations used for features: HBA, hydrogen-bond acceptor; HBD, hydrogen-bond donor; HY, hydrophobic region; RA, ring aromatic; EV, excluded volume.