| Compound ID | LUO-POS-ed2cfb03-1 |
| ΔG / kcal M-1 | −8.3 ± 0.5 |
| pIC50 | 6.0 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1321 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-ed2cfb03-1_2 |
|
0.7 ± 0.8 |
|
|
|
|||
| RUN1319 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-ed2cfb03-1_1 |
|
0.9 ± 0.4 |
|
|
|
|||
