| Compound ID | MAK-UNK-3875bbc8-1 |
| ΔG / kcal M-1 | −7.9 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN20 | MAT-POS-8a69d52e-7_1 |
|
MAK-UNK-3875bbc8-1_2 |
|
−0.4 ± 0.2 |
|
|
||||
| RUN111 | MAT-POS-8a69d52e-7_1 |
|
MAK-UNK-3875bbc8-1_1 |
|
2.3 ± 0.2 |
|
|
||||