| Compound ID | VLA-UCB-1dbca3b4-12 |
| ΔG / kcal M-1 | −12.3 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN162 | PET-UNK-29afea89-2_1 |
|
VLA-UCB-1dbca3b4-12_1 |
|
−6.0 ± 0.2 |
|
|
||||
| RUN164 | PET-UNK-29afea89-2_1 |
|
VLA-UCB-1dbca3b4-12_2 |
|
0.8 ± 0.4 |
|
|
||||