| Compound ID | JAN-GHE-f4ca5a00-18 |
| ΔG / kcal M-1 | −9.0 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1000 | ADA-UCB-6c2cb422-1_1 |
|
JAN-GHE-f4ca5a00-18_2 |
|
−1.8 ± 0.2 |
|
|
||||
| RUN1003 | ADA-UCB-6c2cb422-1_1 |
|
JAN-GHE-f4ca5a00-18_1 |
|
0.6 ± 0.2 |
|
|
||||