| Compound ID | NIR-WEI-acbd6416-1 |
| ΔG / kcal M-1 | −9.9 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN455 | PET-UNK-29afea89-2_1 |
|
NIR-WEI-acbd6416-1_1 |
|
−3.2 ± 0.3 |
|
|
||||