Compound ID | PET-UNK-c6bcc80b-12 |
ΔG / kcal M-1 | −10.7 ± 0.3 |
pIC50 | 7.8 ± 0.2 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN1867 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-12_1 |
|
−3.7 ± 0.7 |
![]() |
![]() |
![]() |
|||
RUN1868 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-12_1 |
|
−3.5 ± 0.7 |
![]() |
![]() |
![]() |
|||
RUN1876 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-12_2 |
|
−2.6 ± 0.4 |
![]() |
![]() |
![]() |
|||
RUN1870 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-12_2 |
|
−1.6 ± 0.3 |
![]() |
![]() |
![]() |
|||
RUN1872 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-12_1 |
|
−1.4 ± 0.8 |
![]() |
![]() |
![]() |
|||
RUN1865 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-12_1 |
|
−0.9 ± 0.6 |
![]() |
![]() |
![]() |