| Compound ID | EDJ-MED-ee81482e-2 |
| ΔG / kcal M-1 | −6.9 ± 0.8 |
| pIC50 | 5.0 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2054 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ee81482e-2_1 |
|
1.7 ± 0.7 |
|
|
|
|||
| RUN2056 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ee81482e-2_1 |
|
2.0 ± 0.9 |
|
|
|
|||
| RUN2059 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ee81482e-2_1 |
|
2.5 ± 0.9 |
|
|
|
|||
