| Compound ID | DAR-DIA-23e5a6a0-1 |
| ΔG / kcal M-1 | −13.7 ± 0.5 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN183 | MAT-POS-8a69d52e-7_1 |
|
DAR-DIA-23e5a6a0-1_1 |
|
1.3 ± 0.4 |
|
|
||||
| RUN177 | MAT-POS-8a69d52e-7_1 |
|
DAR-DIA-23e5a6a0-1_2 |
|
2.0 ± 0.7 |
|
|
||||