| Compound ID | EDJ-MED-468565e0-1 |
| ΔG / kcal M-1 | −5.5 ± 0.8 |
| pIC50 | 4.0 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1043 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-468565e0-1_1 |
|
−3.1 ± 0.9 |
|
|
|
|||
| RUN1047 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-468565e0-1_1 |
|
−3 ± 1 |
|
|
|
|||
| RUN1045 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-468565e0-1_1 |
|
2.1 ± 0.8 |
|
|
|
|||
