| Compound ID | SAM-UNK-2684b532-1 |
| ΔG / kcal M-1 | −8.4 ± 0.5 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN868 | ADA-UCB-6c2cb422-1_1 |
|
SAM-UNK-2684b532-1_2 |
|
−1.1 ± 0.5 |
|
|
||||
| RUN859 | ADA-UCB-6c2cb422-1_1 |
|
SAM-UNK-2684b532-1_1 |
|
0.7 ± 0.2 |
|
|
||||