Compound ID | ALP-POS-d3acb8cc-1 |
ΔG / kcal M-1 | −8.3 ± 0.1 |
IC50 / µM | TBD |
pIC50 | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN42 | MAT-POS-8a69d52e-7_1 | ALP-POS-d3acb8cc-1_1 | −0.53 ± 0.09 | ||||||||
RUN43 | MAT-POS-8a69d52e-7_1 | ALP-POS-d3acb8cc-1_1 | −0.53 ± 0.08 | ||||||||
RUN44 | MAT-POS-8a69d52e-7_1 | ALP-POS-d3acb8cc-1_1 | −0.33 ± 0.09 |