| Compound ID | EDJ-MED-ede5c6cb-2 |
| ΔG / kcal M-1 | −6.1 ± 0.5 |
| pIC50 | 4.5 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN459 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ede5c6cb-2_1 |
|
−0.0 ± 0.7 |
|
|
|
|||
| RUN458 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ede5c6cb-2_1 |
|
1.5 ± 0.5 |
|
|
|
|||
