| Compound ID | EDJ-MED-8bb691af-1 |
| ΔG / kcal M-1 | −3.4 ± 0.1 |
| pIC50 | 2.46 ± 0.08 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN61 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-8bb691af-1_4 |
|
5.3 ± 0.2 |
|
|
|
|||
| RUN57 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-8bb691af-1_2 |
|
5.4 ± 0.2 |
|
|
|
|||
| RUN55 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-8bb691af-1_1 |
|
6.8 ± 0.2 |
|
|
|
|||
| RUN59 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-8bb691af-1_3 |
|
7.3 ± 0.2 |
|
|
|
|||
