| Compound ID | PET-UNK-94036022-2 |
| ΔG / kcal M-1 | −3.5 ± 0.6 |
| pIC50 | 2.5 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1546 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-94036022-2_1 |
|
4.3 ± 0.9 |
|
|
|
|||
| RUN1548 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-94036022-2_1 |
|
6.0 ± 0.6 |
|
|
|
|||
