Compound ID | PET-UNK-6af7266d-4 |
ΔG / kcal M-1 | −9.67 ± 0.10 |
pIC50 | 7.04 ± 0.07 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN505 | VLA-UCB-50c39ae8-2_1 |
|
PET-UNK-6af7266d-4_1 |
|
−0.60 ± 0.09 |
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