| Compound ID | ALP-POS-8b8a49e1-5 |
| ΔG / kcal M-1 | −6.9 ± 0.5 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN290 | ADA-UCB-6c2cb422-1_1 |
|
ALP-POS-8b8a49e1-5_2 |
|
1.4 ± 0.5 |
|
|
||||
| RUN286 | ADA-UCB-6c2cb422-1_1 |
|
ALP-POS-8b8a49e1-5_1 |
|
3.8 ± 0.3 |
|
|
||||