Research Article
Ligand Based Pharmacophore Modeling and Virtual Screening Studies to Design Novel HDAC2 Inhibitors
Table 1
Statistical results of the generated pharmacophore models.
| Hypo | Total cost | Cost differencea | RMS | Error cost | Correlation | Max fit | Features |
| 1 | 223.598 | 68.459 | 1.64 | 204.016 | 0.759 | 6.4 | HBA HBD HYP RA | 2 | 228.662 | 62.395 | 1.7 | 209.498 | 0.735 | 6.9 | HBA HBD HYP RA | 3 | 238.771 | 53.286 | 1.82 | 219.538 | 0.689 | 6.86 | HBA HYP RA RA | 4 | 240.0 | 52.057 | 1.84 | 220.97 | 0.682 | 7.16 | HBA HYP RA RA | 5 | 241.524 | 50.533 | 1.84 | 221.036 | 0.682 | 5.77 | HBA HYP HYP RA | 6 | 241.71 | 50.347 | 1.86 | 222.568 | 0.674 | 6.98 | HBA HYP RA RA | 7 | 242.261 | 49.796 | 1.86 | 222.428 | 0.675 | 6.25 | HBA HYP RA RA | 8 | 242.339 | 49.718 | 1.85 | 221.941 | 0.677 | 5.83 | HBA HYP RA RA | 9 | 244.381 | 47.676 | 1.89 | 225.13 | 0.662 | 6.84 | HBA HYP RA RA | 10 | 244.543 | 47.514 | 1.88 | 224.225 | 0.666 | 5.88 | HBA HYP HYP RA |
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Null cost = 292.057; fixed cost = 158.138; configuration cost = 17.66.
aCost difference = null cost − total cost.
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