| Compound ID | ALP-POS-ecbed2ba-21 |
| ΔG / kcal M-1 | −3.7 ± 0.9 |
| pIC50 | 2.7 ± 0.6 |
| ΔG / kcal M-1 | −8.2 ± 0.1 |
| pIC50 | 6.0 ± 0.1 |
| IC50 / µM | 1.000 ± 1.000 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN427 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-21_1 |
|
1 ± 1 |
|
|
|
|||
| RUN428 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-21_1 |
|
4.0 ± 0.9 |
|
|
|
|||
