| Compound ID | JAN-GHE-f4ca5a00-20 |
| ΔG / kcal M-1 | −14.8 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN932 | ADA-UCB-6c2cb422-1_1 |
|
JAN-GHE-f4ca5a00-20_2 |
|
−5.2 ± 0.2 |
|
|
||||
| RUN942 | ADA-UCB-6c2cb422-1_1 |
|
JAN-GHE-f4ca5a00-20_1 |
|
4.2 ± 0.4 |
|
|
||||