Compound ID | MAT-POS-ec6d90b7-2 |
ΔG / kcal M-1 | −8.66 ± 0.05 |
pIC50 | 6.31 ± 0.03 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN26 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-ec6d90b7-2_1 |
|
0.41 ± 0.03 |
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