| Compound ID | EDJ-MED-cc48ee33-3 |
| ΔG / kcal M-1 | −9.1 ± 0.4 |
| pIC50 | 6.6 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1407 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-cc48ee33-3_1 |
|
−0.1 ± 0.4 |
|
|
|
|||
| RUN1406 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-cc48ee33-3_1 |
|
0.4 ± 0.4 |
|
|
|
|||
