| Compound ID | RUB-POS-1325a9ea-2 |
| ΔG / kcal M-1 | −8.22 ± 0.03 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1454 | ADA-UCB-6c2cb422-1_1 |
|
RUB-POS-1325a9ea-2_1 |
|
0.02 ± 0.02 |
|
|
||||