| Compound ID | MAR-TRE-f6f5f473-93 |
| ΔG / kcal M-1 | −6.8 ± 0.5 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN979 | ADA-UCB-6c2cb422-1_1 |
|
MAR-TRE-f6f5f473-93_1 |
|
3.5 ± 0.5 |
|
|
||||