| Compound ID | MAT-POS-983b399a-2 |
| ΔG / kcal M-1 | −3.94 ± 0.07 |
| pIC50 | 2.87 ± 0.05 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-983b399a-2_1 |
|
4.87 ± 0.08 |
|
|
|
|||
| RUN0 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-983b399a-2_2 |
|
5.60 ± 0.07 |
|
|
|
|||
