| Compound ID | ALP-POS-8b8a49e1-8 |
| ΔG / kcal M-1 | −8.1 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN294 | ADA-UCB-6c2cb422-1_1 |
|
ALP-POS-8b8a49e1-8_2 |
|
−0.1 ± 0.2 |
|
|
||||
| RUN292 | ADA-UCB-6c2cb422-1_1 |
|
ALP-POS-8b8a49e1-8_1 |
|
0.1 ± 0.3 |
|
|
||||