| Compound ID | MAK-UNK-c749d764-6 |
| ΔG / kcal M-1 | −15.4 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN932 | PET-UNK-29afea89-2_1 |
|
MAK-UNK-c749d764-6_1 |
|
−9.5 ± 0.2 |
|
|
||||
| RUN936 | PET-UNK-29afea89-2_1 |
|
MAK-UNK-c749d764-6_4 |
|
0.8 ± 0.2 |
|
|
||||
| RUN935 | PET-UNK-29afea89-2_1 |
|
MAK-UNK-c749d764-6_3 |
|
4.9 ± 0.2 |
|
|
||||
| RUN934 | PET-UNK-29afea89-2_1 |
|
MAK-UNK-c749d764-6_2 |
|
6.4 ± 0.2 |
|
|
||||