| Compound ID | ALP-POS-ecbed2ba-6 |
| ΔG / kcal M-1 | −6.0 ± 0.4 |
| pIC50 | 4.4 ± 0.3 |
| ΔG / kcal M-1 | −8.85 ± 0.03 |
| pIC50 | 6.45 ± 0.02 |
| IC50 / µM | 0.356 ± 0.356 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN236 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-6_2 |
|
2.7 ± 0.4 |
|
|
|
|||
| RUN243 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-6_1 |
|
3.7 ± 0.3 |
|
|
|
|||
