| Compound ID | EDJ-MED-9f4ac58c-6 |
| ΔG / kcal M-1 | −9.1 ± 1.0 |
| pIC50 | 6.6 ± 0.7 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN560 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-9f4ac58c-6_1 |
|
−2.3 ± 0.7 |
|
|
|
|||
| RUN562 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-9f4ac58c-6_1 |
|
−1.5 ± 1.0 |
|
|
|
|||
