| Compound ID | NIR-THE-590dedc7-1 |
| ΔG / kcal M-1 | −8.2 ± 0.6 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1282 | ADA-UCB-6c2cb422-1_1 |
|
NIR-THE-590dedc7-1_2 |
|
−0.7 ± 0.6 |
|
|
||||
| RUN1289 | ADA-UCB-6c2cb422-1_1 |
|
NIR-THE-590dedc7-1_1 |
|
11.4 ± 0.3 |
|
|
||||