| Compound ID | PET-UNK-94036022-3 |
| ΔG / kcal M-1 | 2.3 ± 1.0 |
| pIC50 | −1.7 ± 0.7 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1418 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-94036022-3_1 |
|
7.5 ± 0.9 |
|
|
|
|||
| RUN1420 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-94036022-3_1 |
|
11.8 ± 1.0 |
|
|
|
|||
