| Compound ID | ALP-POS-ecbed2ba-15 |
| ΔG / kcal M-1 | −8.8 ± 0.5 |
| pIC50 | 6.4 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1332 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-15_1 |
|
−0.1 ± 0.5 |
|
|
|
|||
| RUN1333 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-15_2 |
|
2.7 ± 0.5 |
|
|
|
|||
