| Compound ID | JOH-SUS-a69c159d-5 |
| ΔG / kcal M-1 | −8.5 ± 0.1 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN11 | MAT-POS-8a69d52e-7_1 |
|
JOH-SUS-a69c159d-5_1 |
|
−0.96 ± 0.09 |
|
|
||||
| RUN18 | MAT-POS-8a69d52e-7_1 |
|
JOH-SUS-a69c159d-5_2 |
|
1.0 ± 0.2 |
|
|
||||