| Compound ID | JOH-UNI-f51e3bbc-1 |
| ΔG / kcal M-1 | −3.6 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN60 | MAT-POS-8a69d52e-7_1 |
|
JOH-UNI-f51e3bbc-1_2 |
|
4.0 ± 0.4 |
|
|
||||
| RUN57 | MAT-POS-8a69d52e-7_1 |
|
JOH-UNI-f51e3bbc-1_1 |
|
5.0 ± 0.2 |
|
|
||||