| Compound ID | JOH-SUS-a69c159d-6 |
| ΔG / kcal M-1 | −9.7 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1127 | PET-UNK-29afea89-2_1 |
|
JOH-SUS-a69c159d-6_2 |
|
−3.1 ± 0.2 |
|
|
||||
| RUN1126 | PET-UNK-29afea89-2_1 |
|
JOH-SUS-a69c159d-6_1 |
|
−2.9 ± 0.2 |
|
|
||||