| Compound ID | BRU-THA-55eab31a-1 |
| ΔG / kcal M-1 | −8.10 ± 0.08 |
| pIC50 | 5.90 ± 0.06 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN8 | VLA-UCB-50c39ae8-2_1 |
|
BRU-THA-55eab31a-1_1 |
|
0.97 ± 0.08 |
|
|
|
|||
