Table 2.
Terphenyl-HsCen2 interaction energy (in kcal/mol) predicted by the methods DOCK, AMMOS, GBSA, X-Score for the top scored poses
| RMSD (Å) | DOCK vdw + es | AMMOS energy vdw + es | GBSA vdw + es | X-Score | ||
|---|---|---|---|---|---|---|
| Receptor structure No pose | before AMMOS refinement | after AMMOS refinement | ||||
| 2GGM | ||||||
| 1 | 2.7 | -56.10 | >2000 | -38.74 | -72.47 | 7.01 |
| 13 | 2.2 | -49.02 | >2000 | -19.93 | -74.13 | 6.56 |
| 2A4J model 1 | ||||||
| 1 | 1.3 | -69.63 | -33.45 | -56.14 | -66.68 | 8.19 |
| 2 | 1.4 | -67.60 | -30.10 | -50.40 | -67.88 | 8.21 |
| 7 | 9.7 | -63.23 | -34.75 | -39.31 | -76.58 | 7.66 |
| 2A4J model 5 | ||||||
| 1 | 1.8 | -65.07 | -20.30 | -46.75 | -67.91 | 7.80 |
| 4 | 1.6 | -63.82 | -18.92 | -48.72 | -59.92 | 8.26 |
| 2A4J model 6 | ||||||
| 1 | 1.7 | -64.29 | 29.11 | -49.35 | -69.97 | 7.99 |
| 3 | 1.9 | -62.29 | -15.63 | -39.59 | -67.46 | 8.00 |
| 9 | 1.8 | -60.66 | 37.90 | -47.70 | -70.74 | 7.98 |
| 2A4J model 7 | ||||||
| 1 | 1.6 | -65.88 | -23.25 | -41.74 | -73.64 | 8.16 |
| 2 | 1.6 | -65.09 | -19.22 | -38.49 | -75.20 | 8.31 |
| 2A4J model 17 | ||||||
| 1 | 1.5 | -66.54 | 145.48 | -28.03 | -79.76 | 8.08 |
| 7 | 1.7 | -63.64 | 635.45 | -41.46 | -76.38 | 7.79 |
| 10 | 1.4 | -63.18 | >2000 | -35.88 | -77.15 | 8.21 |
The column 2 shows the RMSD of the poses as predicted by DOCK.