| Compound ID | ALP-POS-ecbed2ba-17 |
| ΔG / kcal M-1 | −4.2 ± 0.9 |
| pIC50 | 3.0 ± 0.7 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN303 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-17_1 |
|
0.5 ± 0.9 |
|
|
|
|||
| RUN305 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-17_1 |
|
3.5 ± 0.9 |
|
|
|
|||
