| Compound ID | EDJ-MED-8bb691af-2 |
| ΔG / kcal M-1 | −6.0 ± 0.4 |
| pIC50 | 4.4 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1655 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-8bb691af-2_2 |
|
2.4 ± 0.4 |
|
|
|
|||
| RUN1652 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-8bb691af-2_1 |
|
3.7 ± 0.4 |
|
|
|
|||
| RUN1657 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-8bb691af-2_4 |
|
4.0 ± 0.5 |
|
|
|
|||
| RUN1654 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-8bb691af-2_3 |
|
4.4 ± 0.3 |
|
|
|
|||
