| Compound ID | EDJ-MED-3656d29d-1 |
| ΔG / kcal M-1 | −4.4 ± 0.2 |
| pIC50 | 3.2 ± 0.1 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1541 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-3656d29d-1_3 |
|
4.3 ± 0.3 |
|
|
|
|||
| RUN1533 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-3656d29d-1_2 |
|
4.5 ± 0.3 |
|
|
|
|||
| RUN1536 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-3656d29d-1_1 |
|
4.8 ± 0.4 |
|
|
|
|||
| RUN1537 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-3656d29d-1_4 |
|
5.2 ± 0.3 |
|
|
|
|||
