| Compound ID | EDJ-MED-9f4ac58c-3 |
| ΔG / kcal M-1 | −11.9 ± 0.7 |
| pIC50 | 8.7 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2039 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-9f4ac58c-3_1 |
|
−3.5 ± 0.8 |
|
|
|
|||
| RUN2042 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-9f4ac58c-3_1 |
|
−2.5 ± 0.7 |
|
|
|
|||
