| Compound ID | EDJ-MED-b6c6ee2b-6 |
| ΔG / kcal M-1 | −8.6 ± 0.4 |
| pIC50 | 6.3 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN230 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-6_1 |
|
−1.3 ± 0.3 |
|
|
|
|||
| RUN227 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-6_1 |
|
−0.9 ± 0.4 |
|
|
|
|||
