| Compound ID | EDJ-MED-ee81482e-3 |
| ΔG / kcal M-1 | −7.7 ± 0.9 |
| pIC50 | 5.6 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1917 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-ee81482e-3_3 |
|
1 ± 1 |
|
|
|
|||
| RUN1913 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-ee81482e-3_1 |
|
1.8 ± 0.8 |
|
|
|
|||
| RUN1918 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-ee81482e-3_4 |
|
2.5 ± 0.8 |
|
|
|
|||
| RUN1916 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-ee81482e-3_2 |
|
7.1 ± 0.6 |
|
|
|
|||
