| Compound ID | EDJ-MED-b6c6ee2b-5 |
| ΔG / kcal M-1 | −9.3 ± 0.8 |
| pIC50 | 6.8 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN859 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-5_1 |
|
−3.1 ± 0.6 |
|
|
|
|||
| RUN861 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-5_1 |
|
−3.1 ± 0.7 |
|
|
|
|||
| RUN862 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-5_1 |
|
−1.7 ± 0.8 |
|
|
|
|||
