| Compound ID | ALP-POS-ecbed2ba-13 |
| ΔG / kcal M-1 | 0.2 ± 1.0 |
| pIC50 | −0.1 ± 0.7 |
| ΔG / kcal M-1 | −8.6 ± 0.1 |
| pIC50 | 6.3 ± 0.1 |
| IC50 / µM | 0.501 ± 0.501 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1510 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-13_1 |
|
7 ± 1 |
|
|
|
|||
| RUN1509 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-13_1 |
|
9.7 ± 1.0 |
|
|
|
|||
