| Compound ID | ALP-POS-a9ad2217-2 |
| ΔG / kcal M-1 | −8.6 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1522 | ADA-UCB-6c2cb422-1_1 |
|
ALP-POS-a9ad2217-2_1 |
|
−0.9 ± 0.3 |
|
|
||||
| RUN1521 | ADA-UCB-6c2cb422-1_1 |
|
ALP-POS-a9ad2217-2_2 |
|
1.8 ± 0.4 |
|
|
||||