| Compound ID | ALP-POS-8b8a49e1-5 |
| ΔG / kcal M-1 | −7.5 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1085 | ADA-UCB-6c2cb422-1_1 |
|
ALP-POS-8b8a49e1-5_1 |
|
1.2 ± 0.4 |
|
|
||||
| RUN1089 | ADA-UCB-6c2cb422-1_1 |
|
ALP-POS-8b8a49e1-5_2 |
|
1.5 ± 0.3 |
|
|
||||