| Compound ID | EDJ-MED-ee81482e-3 |
| ΔG / kcal M-1 | −8.3 ± 0.9 |
| pIC50 | 6.1 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN456 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-ee81482e-3_3 |
|
−0.1 ± 0.9 |
|
|
|
|||
| RUN457 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-ee81482e-3_4 |
|
2.1 ± 0.9 |
|
|
|
|||
| RUN455 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-ee81482e-3_2 |
|
3.5 ± 0.5 |
|
|
|
|||
| RUN452 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-ee81482e-3_1 |
|
3.6 ± 0.5 |
|
|
|
|||
