| Compound ID | ALP-POS-ecbed2ba-3 |
| ΔG / kcal M-1 | −5.8 ± 0.9 |
| pIC50 | 4.2 ± 0.6 |
| ΔG / kcal M-1 | −9.1 ± 0.1 |
| pIC50 | 6.6 ± 0.1 |
| IC50 / µM | 0.251 ± 0.251 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN301 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-3_1 |
|
1.2 ± 1.0 |
|
|
|
|||
| RUN300 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-3_1 |
|
1.9 ± 0.9 |
|
|
|
|||
