| Compound ID | EDJ-MED-b6c6ee2b-4 |
| ΔG / kcal M-1 | −7.8 ± 0.3 |
| pIC50 | 5.7 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN822 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-b6c6ee2b-4_2 |
|
0.9 ± 0.3 |
|
|
|
|||
| RUN816 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-b6c6ee2b-4_1 |
|
2.8 ± 0.4 |
|
|
|
|||
