| Compound ID | JOH-UNI-50ce7ec3-3 |
| ΔG / kcal M-1 | −8.1 ± 0.5 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN570 | ADA-UCB-6c2cb422-1_1 |
|
JOH-UNI-50ce7ec3-3_1 |
|
−0.1 ± 0.5 |
|
|
||||