Compound ID | MAT-POS-40ad851a-1 |
ΔG / kcal M-1 | −8.4 ± 0.3 |
pIC50 | 6.1 ± 0.2 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN952 | VLA-UCB-50c39ae8-2_1 | MAT-POS-40ad851a-1_4 | −0.1 ± 0.5 | ||||||||
RUN958 | VLA-UCB-50c39ae8-2_1 | MAT-POS-40ad851a-1_6 | −0.1 ± 0.6 | ||||||||
RUN949 | VLA-UCB-50c39ae8-2_1 | MAT-POS-40ad851a-1_3 | 0.7 ± 0.5 | ||||||||
RUN967 | VLA-UCB-50c39ae8-2_1 | MAT-POS-40ad851a-1_2 | 3.3 ± 0.5 | ||||||||
RUN951 | VLA-UCB-50c39ae8-2_1 | MAT-POS-40ad851a-1_1 | 3.6 ± 0.5 | ||||||||
RUN956 | VLA-UCB-50c39ae8-2_1 | MAT-POS-40ad851a-1_8 | 3.7 ± 0.6 | ||||||||
RUN964 | VLA-UCB-50c39ae8-2_1 | MAT-POS-40ad851a-1_7 | 4.5 ± 0.8 | ||||||||
RUN950 | VLA-UCB-50c39ae8-2_1 | MAT-POS-40ad851a-1_5 | 5.2 ± 0.7 |