| Compound ID | MIC-UNK-d36ab305-4 |
| ΔG / kcal M-1 | −10.7 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN158 | PET-UNK-29afea89-2_1 |
|
MIC-UNK-d36ab305-4_1 |
|
−4.4 ± 0.2 |
|
|
||||
| RUN159 | PET-UNK-29afea89-2_1 |
|
MIC-UNK-d36ab305-4_2 |
|
−2.8 ± 0.3 |
|
|
||||