| Compound ID | ALP-POS-4483ae88-1 |
| ΔG / kcal M-1 | −5.5 ± 0.1 |
| pIC50 | 4.0 ± 0.1 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN51 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-4483ae88-1_1 |
|
3.6 ± 0.1 |
|
|
|
|||
