| Compound ID | EDJ-MED-dfa1d800-1 |
| ΔG / kcal M-1 | −5.8 ± 0.5 |
| pIC50 | 4.2 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN988 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-1_1 |
|
−2.2 ± 0.8 |
|
|
|
|||
| RUN985 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-1_1 |
|
−0.1 ± 0.5 |
|
|
|
|||
| RUN990 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-1_1 |
|
1.8 ± 0.5 |
|
|
|
|||
