| Compound ID | NAU-LAT-a5c7d7cb-2 |
| ΔG / kcal M-1 | −8.9 ± 0.5 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1059 | ADA-UCB-6c2cb422-1_1 |
|
NAU-LAT-a5c7d7cb-2_2 |
|
−1.4 ± 0.5 |
|
|
||||
| RUN1058 | ADA-UCB-6c2cb422-1_1 |
|
NAU-LAT-a5c7d7cb-2_1 |
|
9.9 ± 0.3 |
|
|
||||