| Compound ID | ALP-POS-ecbed2ba-17 |
| ΔG / kcal M-1 | −9.1 ± 0.5 |
| pIC50 | 6.6 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1663 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-17_4 |
|
−0.7 ± 0.5 |
|
|
|
|||
| RUN1659 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-17_2 |
|
0.4 ± 0.3 |
|
|
|
|||
| RUN1668 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-17_3 |
|
1.2 ± 0.5 |
|
|
|
|||
| RUN1662 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-17_1 |
|
1.6 ± 0.4 |
|
|
|
|||
