| Compound ID | ALP-POS-ecbed2ba-12 |
| ΔG / kcal M-1 | −7.2 ± 0.2 |
| pIC50 | 5.2 ± 0.2 |
| ΔG / kcal M-1 | −9.72 ± 0.01 |
| pIC50 | 7.084 ± 0.008 |
| IC50 / µM | 0.082 ± 0.082 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1178 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-12_1 |
|
1.6 ± 0.3 |
|
|
|
|||
| RUN1177 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-12_2 |
|
2.4 ± 0.3 |
|
|
|
|||
