| Compound ID | EDJ-MED-dfa1d800-3 |
| ΔG / kcal M-1 | −7.9 ± 0.8 |
| pIC50 | 5.7 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1071 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-3_1 |
|
−3.4 ± 0.9 |
|
|
|
|||
| RUN1073 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-3_1 |
|
−2.9 ± 0.8 |
|
|
|
|||
| RUN1072 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-3_1 |
|
−0.3 ± 0.9 |
|
|
|
|||
