| Compound ID | SAM-UNK-2684b532-1 |
| ΔG / kcal M-1 | −6.6 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN129 | ADA-UCB-6c2cb422-1_1 |
|
SAM-UNK-2684b532-1_1 |
|
1.2 ± 0.3 |
|
|
||||
| RUN133 | ADA-UCB-6c2cb422-1_1 |
|
SAM-UNK-2684b532-1_2 |
|
1.5 ± 0.4 |
|
|
||||