| Compound ID | NIR-THE-ed286faa-2 |
| ΔG / kcal M-1 | −10.8 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN9 | PET-UNK-29afea89-2_1 |
|
NIR-THE-ed286faa-2_1 |
|
−4.1 ± 0.3 |
|
|
||||