| Compound ID | JAN-GHE-f4ca5a00-19 |
| ΔG / kcal M-1 | −8.4 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN200 | ADA-UCB-6c2cb422-1_1 |
|
JAN-GHE-f4ca5a00-19_2 |
|
−0.1 ± 0.3 |
|
|
||||
| RUN203 | ADA-UCB-6c2cb422-1_1 |
|
JAN-GHE-f4ca5a00-19_1 |
|
0.7 ± 0.3 |
|
|
||||