| Compound ID | EDJ-MED-cc48ee33-2 |
| ΔG / kcal M-1 | −8.4 ± 0.4 |
| pIC50 | 6.1 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN448 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-cc48ee33-2_1 |
|
−2.0 ± 0.3 |
|
|
|
|||
| RUN449 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-cc48ee33-2_1 |
|
−0.7 ± 0.3 |
|
|
|
|||
