| Compound ID | EDJ-MED-ee81482e-3 |
| ΔG / kcal M-1 | −1.6 ± 0.8 |
| pIC50 | 1.2 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1015 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ee81482e-3_2 |
|
−1.5 ± 0.9 |
|
|
|
|||
| RUN1012 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ee81482e-3_1 |
|
−0.9 ± 0.9 |
|
|
|
|||
| RUN1014 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ee81482e-3_2 |
|
−0.9 ± 0.9 |
|
|
|
|||
| RUN1016 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ee81482e-3_1 |
|
3 ± 1 |
|
|
|
|||
| RUN1013 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ee81482e-3_1 |
|
2.7 ± 1.0 |
|
|
|
|||
| RUN1011 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ee81482e-3_2 |
|
3.2 ± 1.0 |
|
|
|
|||
| RUN1017 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ee81482e-3_1 |
|
6 ± 1 |
|
|
|
|||
| RUN1018 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ee81482e-3_2 |
|
8.1 ± 0.9 |
|
|
|
|||