Compound ID | EDJ-MED-b6c6ee2b-1 |
ΔG / kcal M-1 | −5.5 ± 0.3 |
pIC50 | 4.0 ± 0.2 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN882 | VLA-UCB-50c39ae8-2_1 | EDJ-MED-b6c6ee2b-1_2 | 3.2 ± 0.3 | ||||||||
RUN870 | VLA-UCB-50c39ae8-2_1 | EDJ-MED-b6c6ee2b-1_1 | 4.3 ± 0.4 |