| Compound ID | EDJ-MED-accc2c4d-4 |
| ΔG / kcal M-1 | −8.3 ± 0.7 |
| pIC50 | 6.1 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1460 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-accc2c4d-4_1 |
|
−0.1 ± 0.8 |
|
|
|
|||
| RUN1462 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-accc2c4d-4_1 |
|
1.2 ± 0.7 |
|
|
|
|||
