| Compound ID | KAD-UNI-cb0f2bbc-11 |
| ΔG / kcal M-1 | −13.6 ± 0.1 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN3693 | PET-UNK-29afea89-2_1 |
|
KAD-UNI-cb0f2bbc-11_1 |
|
−7.3 ± 0.1 |
|
|
||||
| RUN3696 | PET-UNK-29afea89-2_1 |
|
KAD-UNI-cb0f2bbc-11_2 |
|
0.5 ± 0.2 |
|
|
||||