| Compound ID | ALP-POS-ecbed2ba-21 |
| ΔG / kcal M-1 | −8.5 ± 0.4 |
| pIC50 | 6.2 ± 0.3 |
| ΔG / kcal M-1 | −8.24 ± 0.02 |
| pIC50 | 6.00 ± 0.01 |
| IC50 / µM | 0.993 ± 0.993 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1241 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-21_4 |
|
0.0 ± 0.6 |
|
|
|
|||
| RUN1235 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-21_1 |
|
0.2 ± 0.3 |
|
|
|
|||
| RUN1237 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-21_2 |
|
2.5 ± 0.5 |
|
|
|
|||
| RUN1234 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-21_3 |
|
6.2 ± 0.7 |
|
|
|
|||
