| Compound ID | EDJ-MED-8bb691af-1 |
| ΔG / kcal M-1 | −4.5 ± 0.2 |
| pIC50 | 3.3 ± 0.1 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1520 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-8bb691af-1_3 |
|
3.9 ± 0.3 |
|
|
|
|||
| RUN1518 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-8bb691af-1_2 |
|
5.1 ± 0.2 |
|
|
|
|||
| RUN1522 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-8bb691af-1_4 |
|
5.1 ± 0.3 |
|
|
|
|||
| RUN1516 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-8bb691af-1_1 |
|
5.2 ± 0.3 |
|
|
|
|||
