| Compound ID | EDJ-MED-a12e3a20-1 |
| ΔG / kcal M-1 | −5.8 ± 0.5 |
| pIC50 | 4.2 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN819 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-a12e3a20-1_2 |
|
2.9 ± 0.5 |
|
|
|
|||
| RUN814 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-a12e3a20-1_1 |
|
5.4 ± 0.3 |
|
|
|
|||
