| Compound ID | ALP-POS-ddb41b15-9 |
| ΔG / kcal M-1 | −6.9 ± 0.6 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN981 | ADA-UCB-6c2cb422-1_1 |
|
ALP-POS-ddb41b15-9_2 |
|
2.9 ± 0.6 |
|
|
||||
| RUN986 | ADA-UCB-6c2cb422-1_1 |
|
ALP-POS-ddb41b15-9_1 |
|
5.6 ± 0.5 |
|
|
||||