| Compound ID | ALP-POS-ecbed2ba-1 |
| ΔG / kcal M-1 | −4.5 ± 0.9 |
| pIC50 | 3.3 ± 0.7 |
| ΔG / kcal M-1 | −9.3 ± 0.1 |
| pIC50 | 6.8 ± 0.1 |
| IC50 / µM | 0.158 ± 0.158 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1807 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-1_1 |
|
2.0 ± 0.9 |
|
|
|
|||
| RUN1810 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-1_1 |
|
5.1 ± 0.9 |
|
|
|
|||
