Table 3 Comparing experimental binding affinity values for 10 protein-ligand complexes with predicted values obtained using both X-Score and the model developed in this study.
|  | pk d | ΔG | ||
|---|---|---|---|---|
PDB code | Exp. | X-Score | Exp. | Our model |
1ABE | 6.52 | 5.25 | -8.887610045 | -10.3129 |
1ADB | 8.40 | 8.01 | -11.45029515 | -23.3388 |
1ADD | 6.74 | 5.36 | -9.187498728 | -13.1243 |
1AF2 | 3.10 | 4.90 | -4.225704163 | -10.0826 |
1ANF | 5.46 | 6.03 | -7.442691848 | -9.59131 |
1CBX | 6.35 | 5.74 | -8.655877882 | -11.6284 |
1DBM | 9.44 | 6.65 | -12.86795074 | -14.9936 |
1DHF | 7.40 | 5.27 | -10.08716478 | -13.1753 |
1GST | 4.68 | 5.21 | -6.379450155 | -5.48917 |
1HPV | 9.22 | 6.28 | -12.56806206 | -16.0903 |
| Â | X-Score: r = 0.67 | Our model: r = 0.72 | ||