Table II.
Correlations Coefficients (R) between Experiments and MM-GBSA or MM-PBSA Predictions with (e.g. MM-PBSA + N.M.) and without Entropic Contribution estimated from Normal Mode Analysis. All data presented are calculated at ε=4.0.
| Protein Targets (# of Ligands) | MM-GBSA | MM-GBSA + N.M. | MM-PBSA | MM-PBSA + N.M. |
|---|---|---|---|---|
| trypsin β (57) | 0.72 | 0.64 | 0.70 | 0.61 |
| thrombin α (28) | 0.73 | 0.65 | 0.74 | 0.64 |
| CDK+PKA (19) | 0.77 | 0.65 | 0.78 | 0.69 |
| urokinase-type plasminogen activator (19) | 0.79 | 0.70 | 0.78 | 0.68 |
| β-glucosidase A (18) | 0.61 | 0.61 | 0.56 | 0.55 |
| coagulation factor Xa (15) | 0.67 | 0.61 | 0.67 | 0.61 |