| Compound ID | EDJ-MED-98c0a822-3 |
| ΔG / kcal M-1 | −8.9 ± 0.9 |
| pIC50 | 6.5 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN441 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-98c0a822-3_1 |
|
−1.9 ± 0.6 |
|
|
|
|||
| RUN443 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-98c0a822-3_1 |
|
−1.3 ± 0.9 |
|
|
|
|||
