| Compound ID | MAT-POS-983b399a-1 |
| ΔG / kcal M-1 | −10.5 ± 0.1 |
| pIC50 | 7.68 ± 0.08 |
| ΔG / kcal M-1 | −8.48 ± 0.02 |
| pIC50 | 6.18 ± 0.02 |
| IC50 / µM | 0.666 ± 0.666 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1031 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-983b399a-1_1 |
|
−1.5 ± 0.1 |
|
|
|
|||
