Compound ID | EDJ-MED-7d88f880-1 |
ΔG / kcal M-1 | −8.9 ± 0.1 |
pIC50 | 6.49 ± 0.10 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN564 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-7d88f880-1_2 |
|
−0.0 ± 0.2 |
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RUN563 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-7d88f880-1_1 |
|
0.4 ± 0.2 |
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