| Compound ID | NAU-LAT-a5c7d7cb-13 |
| ΔG / kcal M-1 | −7.1 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1122 | ADA-UCB-6c2cb422-1_1 |
|
NAU-LAT-a5c7d7cb-13_1 |
|
1.2 ± 0.3 |
|
|
||||
| RUN1125 | ADA-UCB-6c2cb422-1_1 |
|
NAU-LAT-a5c7d7cb-13_2 |
|
5.8 ± 0.2 |
|
|
||||