| Compound ID | ALP-POS-477dc5b7-4 |
| ΔG / kcal M-1 | −8.99 ± 0.06 |
| pIC50 | 6.55 ± 0.04 |
| 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN15 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-477dc5b7-4_1 |
|
0.08 ± 0.04 |
|
|
|
|||
