| Compound ID | ALP-POS-ecbed2ba-22 |
| ΔG / kcal M-1 | −4.1 ± 0.9 |
| pIC50 | 3.0 ± 0.6 |
| 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN577 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-22_1 |
|
0.8 ± 0.9 |
|
|
|
|||
| RUN575 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-22_1 |
|
3.6 ± 0.8 |
|
|
|
|||
