Compound ID | JOH-MSK-cef8a2bc-1 |
ΔG / kcal M-1 | −5.2 ± 0.3 |
pIC50 | 3.8 ± 0.2 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN1018 | VLA-UCB-50c39ae8-2_1 |
|
JOH-MSK-cef8a2bc-1_2 |
|
3.7 ± 0.4 |
![]() |
![]() |
![]() |
|||
RUN1004 | VLA-UCB-50c39ae8-2_1 |
|
JOH-MSK-cef8a2bc-1_1 |
|
4.1 ± 0.5 |
![]() |
![]() |
![]() |