Table 3. Prioritization of the GSK-3β Inhibitors on Standard Binding Free Energies Obtained by WT-MetaD and Experimentsa.
| CPD ID | ΔGb | ΔGV | ΔG°b | Rankcomp | ΔG°b,exp | Rankexp |
|---|---|---|---|---|---|---|
| 1 | –13.6 | –0.2 | –13.8 ± 0.1 | 1 | –13.3 | 1 |
| 2 | –7.1 | –0.7 | –7.8 ± 0.3 | 7 | –11.4 | 3 |
| 3 | –10.4 | –0.5 | –10.9 ± 0.0 | 3 | –10.5 | 6 |
| 4 | –10.1 | –0.1 | –10.2 ± 0.2 | 4 | –12.6 | 2 |
| 5 | –11.5 | –0.2 | –11.7 ± 0.1 | 2 | –10.9 | 4 |
| 6 | –7.6 | –0.3 | –8.0 ± 0.1 | 6 | –9.7 | 7 |
| 7 | –4.2 | –0.4 | –4.6 ± 0.8 | 8 | –8.5 | 8 |
| 8 | –9.9 | –0.3 | –10.2 ± 0.9 | 5 | –10.6 | 5 |
a
The free energy terms (i.e., ΔGb, ΔGV, ΔG°b, and ΔG°b,exp) are reported in kcal/mol. Pearson correlation coefficient: 0.78. Bootstrap Pearson correlation coefficient: 0.70 ± 3e-5 (bootstrap standard error, 10,000 samples). Spearman coefficient: 0.6. RMSE: 2.2 kcal/mol. ME: −1.3 kcal/mol. The experimental data refer to Berg et al.44