| Compound ID | EDJ-MED-468565e0-5 |
| ΔG / kcal M-1 | −6.6 ± 1.0 |
| pIC50 | 4.8 ± 0.7 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1062 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-468565e0-5_1 |
|
−2.1 ± 1.0 |
|
|
|
|||
| RUN1060 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-468565e0-5_1 |
|
−1.2 ± 0.9 |
|
|
|
|||
| RUN1059 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-468565e0-5_1 |
|
1.0 ± 1.0 |
|
|
|
|||
