| Compound ID | ALP-POS-ecbed2ba-17 |
| ΔG / kcal M-1 | −4.0 ± 0.9 |
| pIC50 | 2.9 ± 0.7 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1393 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-17_1 |
|
2.5 ± 1.0 |
|
|
|
|||
| RUN1391 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-17_1 |
|
5.5 ± 0.9 |
|
|
|
|||
