| Compound ID | ALP-POS-ecbed2ba-1 |
| ΔG / kcal M-1 | −8.8 ± 0.5 |
| pIC50 | 6.4 ± 0.4 |
| ΔG / kcal M-1 | −9.39 ± 0.01 |
| pIC50 | 6.842 ± 0.010 |
| IC50 / µM | 0.144 ± 0.144 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1334 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-1_2 |
|
−0.1 ± 0.5 |
|
|
|
|||
| RUN1329 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-1_1 |
|
2.2 ± 0.7 |
|
|
|
|||
