| Compound ID | ALP-POS-ecbed2ba-22 |
| ΔG / kcal M-1 | −5.4 ± 0.4 |
| pIC50 | 4.0 ± 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN805 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-22_1 |
|
3.2 ± 0.4 |
|
|
|
|||
| RUN798 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-22_2 |
|
5.7 ± 0.4 |
|
|
|
|||
