| Compound ID | EDJ-MED-7587a9ee-3 |
| ΔG / kcal M-1 | −6.3 ± 0.8 |
| pIC50 | 4.6 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN32 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-7587a9ee-3_1 |
|
0.6 ± 0.7 |
|
|
|
|||
| RUN35 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-7587a9ee-3_1 |
|
1.4 ± 0.7 |
|
|
|
|||
