| Compound ID | ALP-POS-ecbed2ba-9 |
| ΔG / kcal M-1 | −6.6 ± 0.9 |
| pIC50 | 4.8 ± 0.6 |
| ΔG / kcal M-1 | −9.2 ± 0.1 |
| pIC50 | 6.7 ± 0.1 |
| IC50 / µM | 0.200 ± 0.200 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1508 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-9_1 |
|
1.5 ± 0.9 |
|
|
|
|||
| RUN1505 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-9_1 |
|
2.9 ± 0.9 |
|
|
|
|||
