| Compound ID | VLA-MRT-8c78ee15-3 |
| ΔG / kcal M-1 | −9.9 ± 0.2 |
| pIC50 | 7.2 ± 0.1 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN93 | VLA-UCB-50c39ae8-2_1 |
|
VLA-MRT-8c78ee15-3_2 |
|
−1.2 ± 0.2 |
|
|
|
|||
| RUN90 | VLA-UCB-50c39ae8-2_1 |
|
VLA-MRT-8c78ee15-3_1 |
|
0.8 ± 0.2 |
|
|
|
|||
