| Compound ID | JOH-SUS-a69c159d-7 |
| ΔG / kcal M-1 | −10.03 ± 0.07 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN71 | MAT-POS-b3e365b9-1_1 |
|
JOH-SUS-a69c159d-7_1 |
|
−2.10 ± 0.07 |
|
|
||||
| RUN211 | MAT-POS-b3e365b9-1_1 |
|
JOH-SUS-a69c159d-7_2 |
|
1.0 ± 0.2 |
|
|
||||