| Compound ID | MAT-POS-983b399a-2 |
| ΔG / kcal M-1 | −6.83 ± 0.08 |
| pIC50 | 4.98 ± 0.06 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN974 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-983b399a-2_2 |
|
1.95 ± 0.08 |
|
|
|
|||
| RUN975 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-983b399a-2_1 |
|
2.83 ± 0.10 |
|
|
|
|||
