Table 2.
Statistical parameters of top 10 pharmacophore models for BChE inhibitors generated by the HypoGen.
| Hypo. number | Total cost | Cost diff. | RMSD (Å) |
Correlation (r) |
Features |
|---|---|---|---|---|---|
| Hypo1_B | 112.52 | 54.55 | 0.876 | 0.9429 | HBA, HBD, HY-Al, HY-AR, 4E |
| Hypo2_B | 124.32 | 42.75 | 1.374 | 0.8464 | HBA, HBD, HY-Al, RA |
| Hypo3_B | 127.26 | 39.80 | 1.464 | 0.8228 | HBA, HBD, HY-Al, HY-AR |
| Hypo4_B | 130.14 | 36.92 | 1.538 | 0.8023 | HBA, HBD, HY-Al, 2RA |
| Hypo5_B | 130.55 | 36.51 | 1.553 | 0.7978 | HBA, HBD, HY-Al, HY-AR, 2E |
| Hypo6_B | 130.56 | 36.50 | 1.551 | 0.7988 | HBA, HBD, HY-Al, HY-AR |
| Hypo7_B | 130.89 | 36.18 | 1.560 | 0.7959 | HBA, HBD, HY-Al, RA, 2E |
| Hypo8_B | 131.41 | 35.65 | 1.569 | 0.7934 | HBA, HBD, HY-Al, HY-AR |
| Hypo9_B | 131.89 | 35.18 | 1.582 | 0.7895 | HBA, HBD, HY-Al, HY-AR |
| Hypo10_B | 131.94 | 35.12 | 1.573 | 0.7928 | HBA, HBD, HY-Al, HY-AR, E |
*Null cost of top 10 score hypotheses is 167.06 bits; fixed cost is 100.39 bits; configuration cost is 15.18 bits.