| Compound ID | ALP-POS-ecbed2ba-20 |
| ΔG / kcal M-1 | −6.5 ± 0.7 |
| pIC50 | 4.8 ± 0.5 |
| ΔG / kcal M-1 | −8.90 ± 0.02 |
| pIC50 | 6.48 ± 0.01 |
| IC50 / µM | 0.330 ± 0.330 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN642 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-20_2 |
|
2.2 ± 0.7 |
|
|
|
|||
| RUN645 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-20_1 |
|
3.7 ± 0.5 |
|
|
|
|||
