| Compound ID | ALP-POS-477dc5b7-4 |
| ΔG / kcal M-1 | −8.89 ± 0.10 |
| pIC50 | 6.48 ± 0.07 |
| ΔG / kcal M-1 | −8.48 ± 0.02 |
| pIC50 | 6.18 ± 0.02 |
| IC50 / µM | 0.666 ± 0.666 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN355 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-477dc5b7-4_1 |
|
0.18 ± 0.09 |
|
|
|
|||
