| Compound ID | EDJ-MED-d4864bdc-3 |
| ΔG / kcal M-1 | −6.7 ± 0.3 |
| pIC50 | 4.9 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN27 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-d4864bdc-3_1 |
|
−0.5 ± 0.3 |
|
|
|
|||
| RUN26 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-d4864bdc-3_1 |
|
1.0 ± 0.3 |
|
|
|
|||
