| Compound ID | ALP-POS-ecbed2ba-1 |
| ΔG / kcal M-1 | −7.4 ± 0.8 |
| pIC50 | 5.4 ± 0.6 |
| ΔG / kcal M-1 | −9.3 ± 0.1 |
| pIC50 | 6.8 ± 0.1 |
| IC50 / µM | 0.158 ± 0.158 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN723 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-1_1 |
|
−1.2 ± 1.0 |
|
|
|
|||
| RUN722 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-1_1 |
|
0.2 ± 0.8 |
|
|
|
|||
