| Compound ID | EDG-MED-ba1ac7b9-31 |
| ΔG / kcal M-1 | −9.9 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2743 | PET-UNK-29afea89-2_1 |
|
EDG-MED-ba1ac7b9-31_4 |
|
−4.0 ± 0.2 |
|
|
||||
| RUN2742 | PET-UNK-29afea89-2_1 |
|
EDG-MED-ba1ac7b9-31_3 |
|
1.34 ± 0.07 |
|
|
||||
| RUN2740 | PET-UNK-29afea89-2_1 |
|
EDG-MED-ba1ac7b9-31_2 |
|
1.74 ± 0.08 |
|
|
||||
| RUN2739 | PET-UNK-29afea89-2_1 |
|
EDG-MED-ba1ac7b9-31_1 |
|
2.4 ± 0.3 |
|
|
||||