| Compound ID | EDJ-MED-b6c6ee2b-1 |
| ΔG / kcal M-1 | −11.0 ± 0.5 |
| pIC50 | 8.0 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1833 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-1_1 |
|
−4.8 ± 0.9 |
|
|
|
|||
| RUN1832 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-1_1 |
|
−3.6 ± 0.6 |
|
|
|
|||
| RUN1835 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-1_1 |
|
−2.0 ± 0.7 |
|
|
|
|||
| RUN1839 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-1_1 |
|
−1.9 ± 0.6 |
|
|
|
|||
| RUN1837 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-1_1 |
|
−1.7 ± 0.7 |
|
|
|
|||
| RUN1838 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-1_1 |
|
−1.5 ± 0.7 |
|
|
|
|||
| RUN1842 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-1_2 |
|
−0.8 ± 0.4 |
|
|
|
|||
| RUN1836 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-1_2 |
|
−0.5 ± 0.3 |
|
|
|
|||
| RUN1834 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-1_2 |
|
−0.4 ± 0.3 |
|
|
|
|||