| Compound ID | JOH-SUS-a69c159d-2 |
| ΔG / kcal M-1 | −10.73 ± 0.05 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN50 | MAT-POS-b3e365b9-1_1 |
|
JOH-SUS-a69c159d-2_1 |
|
−0.98 ± 0.03 |
|
|
||||