| Compound ID | DAR-DIA-6a508060-5 |
| ΔG / kcal M-1 | −14.9 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN192 | MAT-POS-8a69d52e-7_1 |
|
DAR-DIA-6a508060-5_1 |
|
−2.4 ± 0.3 |
|
|
||||
| RUN190 | MAT-POS-8a69d52e-7_1 |
|
DAR-DIA-6a508060-5_3 |
|
−2.3 ± 0.2 |
|
|
||||
| RUN215 | MAT-POS-8a69d52e-7_1 |
|
DAR-DIA-6a508060-5_2 |
|
1.0 ± 0.4 |
|
|
||||
| RUN210 | MAT-POS-8a69d52e-7_1 |
|
DAR-DIA-6a508060-5_4 |
|
1.3 ± 0.4 |
|
|
||||