| Compound ID | VLA-MRT-a639d434-1 |
| ΔG / kcal M-1 | −9.8 ± 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN575 | VLA-UCB-50c39ae8-2_1 |
|
VLA-MRT-a639d434-1_1 |
|
−1.0 ± 0.2 |
|
|
|
|||
| RUN584 | VLA-UCB-50c39ae8-2_1 |
|
VLA-MRT-a639d434-1_2 |
|
−0.3 ± 0.2 |
|
|
|
|||
