| Compound ID | ALP-POS-ecbed2ba-22 |
| ΔG / kcal M-1 | −6.8 ± 0.4 |
| pIC50 | 5.0 ± 0.3 |
| ΔG / kcal M-1 | −8.88 ± 0.02 |
| pIC50 | 6.47 ± 0.01 |
| IC50 / µM | 0.337 ± 0.337 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1292 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-22_1 |
|
1.8 ± 0.4 |
|
|
|
|||
| RUN1285 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-22_2 |
|
3.9 ± 0.5 |
|
|
|
|||
