| Compound ID | ALP-POS-ecbed2ba-15 |
| ΔG / kcal M-1 | 2.6 ± 1.0 |
| pIC50 | −1.9 ± 0.7 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1811 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-15_1 |
|
9.9 ± 0.9 |
|
|
|
|||
| RUN1809 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-15_1 |
|
12.1 ± 1.0 |
|
|
|
|||
