| Compound ID | VLA-UCB-1dbca3b4-10 |
| ΔG / kcal M-1 | −12.4 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN161 | PET-UNK-29afea89-2_1 |
|
VLA-UCB-1dbca3b4-10_2 |
|
−6.1 ± 0.2 |
|
|
||||
| RUN160 | PET-UNK-29afea89-2_1 |
|
VLA-UCB-1dbca3b4-10_1 |
|
−0.5 ± 0.4 |
|
|
||||