| Compound ID | NAU-LAT-a5c7d7cb-3 |
| ΔG / kcal M-1 | −8.5 ± 0.7 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN331 | ADA-UCB-6c2cb422-1_1 |
|
NAU-LAT-a5c7d7cb-3_1 |
|
−1.1 ± 0.7 |
|
|
||||
| RUN334 | ADA-UCB-6c2cb422-1_1 |
|
NAU-LAT-a5c7d7cb-3_2 |
|
2.5 ± 0.4 |
|
|
||||