| Compound ID | VLA-MRT-8c78ee15-3 |
| ΔG / kcal M-1 | −6.6 ± 0.3 |
| pIC50 | 4.8 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1551 | VLA-UCB-50c39ae8-2_1 |
|
VLA-MRT-8c78ee15-3_1 |
|
2.2 ± 0.3 |
|
|
|
|||
| RUN1554 | VLA-UCB-50c39ae8-2_1 |
|
VLA-MRT-8c78ee15-3_2 |
|
3.3 ± 0.3 |
|
|
|
|||
