| Compound ID | JOH-UNI-f51e3bbc-3 |
| ΔG / kcal M-1 | −5.6 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN29 | MAT-POS-8a69d52e-7_1 |
|
JOH-UNI-f51e3bbc-3_1 |
|
1.9 ± 0.2 |
|
|
||||
| RUN32 | MAT-POS-8a69d52e-7_1 |
|
JOH-UNI-f51e3bbc-3_2 |
|
4.0 ± 0.3 |
|
|
||||