| Compound ID | ALP-POS-ecbed2ba-11 |
| ΔG / kcal M-1 | −4.7 ± 0.9 |
| pIC50 | 3.4 ± 0.7 |
| ΔG / kcal M-1 | −8.9 ± 0.1 |
| pIC50 | 6.5 ± 0.1 |
| IC50 / µM | 0.316 ± 0.316 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN839 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-11_1 |
|
−0.5 ± 1.0 |
|
|
|
|||
| RUN842 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-11_1 |
|
2.9 ± 0.9 |
|
|
|
|||
