| Compound ID | VLA-UCB-1dbca3b4-17 |
| ΔG / kcal M-1 | −11.7 ± 0.4 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN166 | PET-UNK-29afea89-2_1 |
|
VLA-UCB-1dbca3b4-17_1 |
|
−5.4 ± 0.4 |
|
|
||||
| RUN167 | PET-UNK-29afea89-2_1 |
|
VLA-UCB-1dbca3b4-17_2 |
|
−1.7 ± 0.3 |
|
|
||||