| Compound ID | JOH-UNI-f51e3bbc-2 |
| ΔG / kcal M-1 | −10.4 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1162 | PET-UNK-29afea89-2_1 |
|
JOH-UNI-f51e3bbc-2_2 |
|
−4.1 ± 0.3 |
|
|
||||
| RUN1160 | PET-UNK-29afea89-2_1 |
|
JOH-UNI-f51e3bbc-2_1 |
|
1.9 ± 0.2 |
|
|
||||