| Compound ID | ALP-POS-ecbed2ba-16 |
| ΔG / kcal M-1 | −8.4 ± 1.0 |
| pIC50 | 6.1 ± 0.7 |
| 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN423 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-16_1 |
|
−3.2 ± 0.9 |
|
|
|
|||
| RUN422 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-16_1 |
|
−0.8 ± 1.0 |
|
|
|
|||
