| Compound ID | PET-UNK-94036022-13 |
| ΔG / kcal M-1 | −5.8 ± 0.4 |
| pIC50 | 4.2 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN384 | VLA-UCB-50c39ae8-2_1 |
|
PET-UNK-94036022-13_1 |
|
2.9 ± 0.4 |
|
|
|
|||
| RUN386 | VLA-UCB-50c39ae8-2_1 |
|
PET-UNK-94036022-13_2 |
|
5.3 ± 0.4 |
|
|
|
|||
