Compound ID | ALP-POS-3b848b35-2 |
ΔG / kcal M-1 | −8.56 ± 0.08 |
IC50 / µM | TBD |
pIC50 | 6.56266723666304 |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN43 | MAT-POS-b3e365b9-1_1 |
|
ALP-POS-3b848b35-2_1 |
|
−0.2 ± 0.4 |
![]() |
![]() |
||||
RUN37 | MAT-POS-b3e365b9-1_1 |
|
ALP-POS-3b848b35-2_2 |
|
0.5 ± 0.3 |
![]() |
![]() |