| Compound ID | RAL-THA-4aa06b95-4 |
| ΔG / kcal M-1 | −11.2 ± 0.1 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1236 | PET-UNK-29afea89-2_1 |
|
RAL-THA-4aa06b95-4_2 |
|
−4.9 ± 0.1 |
|
|
||||
| RUN1235 | PET-UNK-29afea89-2_1 |
|
RAL-THA-4aa06b95-4_1 |
|
−2.8 ± 0.3 |
|
|
||||