| Compound ID | EDJ-MED-5cd3920d-4 |
| ΔG / kcal M-1 | −9.3 ± 0.6 |
| pIC50 | 6.8 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN740 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-5cd3920d-4_1 |
|
−3.0 ± 0.5 |
|
|
|
|||
| RUN741 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-5cd3920d-4_1 |
|
−1.6 ± 0.6 |
|
|
|
|||
