Compound ID | VLA-UCB-1dbca3b4-10 |
ΔG / kcal M-1 | −12.7 ± 0.3 |
IC50 / µM | TBD |
pIC50 | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN74 | MAT-POS-b3e365b9-1_1 | VLA-UCB-1dbca3b4-10_2 | −4.3 ± 0.3 | ||||||||
RUN60 | MAT-POS-b3e365b9-1_1 | VLA-UCB-1dbca3b4-10_1 | −2.3 ± 0.2 |