| Compound ID | PET-UNK-c9c1e0d8-4 |
| ΔG / kcal M-1 | −7.83 ± 0.09 |
| IC50 / µM | TBD |
| pIC50 | 5.89684565954992 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN36 | MAT-POS-b3e365b9-1_1 |
|
PET-UNK-c9c1e0d8-4_2 |
|
−1.2 ± 0.3 |
|
|
||||
| RUN31 | MAT-POS-b3e365b9-1_1 |
|
PET-UNK-c9c1e0d8-4_1 |
|
0.3 ± 0.3 |
|
|
||||