| Compound ID | ALP-POS-ecbed2ba-16 |
| ΔG / kcal M-1 | 3 ± 1 |
| pIC50 | −2.5 ± 0.8 |
| ΔG / kcal M-1 | −8.5 ± 0.1 |
| pIC50 | 6.2 ± 0.1 |
| IC50 / µM | 0.631 ± 0.631 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1514 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-16_1 |
|
12.8 ± 0.9 |
|
|
|
|||
| RUN1513 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-16_1 |
|
13 ± 1 |
|
|
|
|||
