| Compound ID | VLA-MRT-8c78ee15-4 |
| ΔG / kcal M-1 | −10.4 ± 0.1 |
| pIC50 | 7.56 ± 0.10 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN64 | VLA-UCB-50c39ae8-2_1 |
|
VLA-MRT-8c78ee15-4_2 |
|
−1.7 ± 0.1 |
|
|
|
|||
| RUN63 | VLA-UCB-50c39ae8-2_1 |
|
VLA-MRT-8c78ee15-4_1 |
|
−0.2 ± 0.2 |
|
|
|
|||
