| Compound ID | JOH-SUS-a69c159d-2 |
| ΔG / kcal M-1 | −8.2 ± 0.1 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN10 | MAT-POS-8a69d52e-7_1 |
|
JOH-SUS-a69c159d-2_1 |
|
−0.68 ± 0.09 |
|
|
||||
| RUN17 | MAT-POS-8a69d52e-7_1 |
|
JOH-SUS-a69c159d-2_2 |
|
1.4 ± 0.2 |
|
|
||||