Compound ID | JOH-SUS-a69c159d-2 |
ΔG / kcal M-1 | −8.2 ± 0.1 |
IC50 / µM | TBD |
pIC50 | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN10 | MAT-POS-8a69d52e-7_1 | JOH-SUS-a69c159d-2_1 | −0.68 ± 0.09 | ||||||||
RUN17 | MAT-POS-8a69d52e-7_1 | JOH-SUS-a69c159d-2_2 | 1.4 ± 0.2 |