| Compound ID | EDJ-MED-b6c6ee2b-7 |
| ΔG / kcal M-1 | −10.3 ± 0.5 |
| pIC50 | 7.5 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN456 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-7_1 |
|
−3.4 ± 0.5 |
|
|
|
|||
| RUN457 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-7_1 |
|
−2.6 ± 0.5 |
|
|
|
|||
