| Compound ID | ALP-POS-ecbed2ba-7 |
| ΔG / kcal M-1 | −7.6 ± 0.3 |
| pIC50 | 5.6 ± 0.2 |
| ΔG / kcal M-1 | −9.79 ± 0.01 |
| pIC50 | 7.135 ± 0.008 |
| IC50 / µM | 0.073 ± 0.073 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1609 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-7_1 |
|
1.1 ± 0.3 |
|
|
|
|||
| RUN1600 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-7_2 |
|
2.2 ± 0.2 |
|
|
|
|||
