| Compound ID | EDJ-MED-8bb691af-2 |
| ΔG / kcal M-1 | −3.8 ± 0.2 |
| pIC50 | 2.7 ± 0.1 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN193 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-8bb691af-2_3 |
|
5.0 ± 0.3 |
|
|
|
|||
| RUN191 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-8bb691af-2_1 |
|
5.3 ± 0.3 |
|
|
|
|||
| RUN196 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-8bb691af-2_4 |
|
5.5 ± 0.4 |
|
|
|
|||
| RUN194 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-8bb691af-2_2 |
|
5.7 ± 0.3 |
|
|
|
|||
