| Compound ID | MIC-UNK-cdc2493e-4 |
| ΔG / kcal M-1 | −12.9 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN527 | PET-UNK-29afea89-2_1 |
|
MIC-UNK-cdc2493e-4_1 |
|
−6.8 ± 0.3 |
|
|
||||
| RUN528 | PET-UNK-29afea89-2_1 |
|
MIC-UNK-cdc2493e-4_2 |
|
−1.1 ± 0.3 |
|
|
||||
| RUN529 | PET-UNK-29afea89-2_1 |
|
MIC-UNK-cdc2493e-4_3 |
|
−0.5 ± 0.4 |
|
|
||||