| Compound ID | ALP-POS-ecbed2ba-21 |
| ΔG / kcal M-1 | −9.5 ± 0.2 |
| pIC50 | 6.9 ± 0.2 |
| ΔG / kcal M-1 | −8.24 ± 0.02 |
| pIC50 | 6.00 ± 0.01 |
| IC50 / µM | 0.993 ± 0.993 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN190 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-21_1 |
|
−0.5 ± 0.2 |
|
|
|
|||
