| Compound ID | DAR-DIA-23e5a6a0-5 |
| ΔG / kcal M-1 | −9.0 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN84 | MAT-POS-b3e365b9-1_1 |
|
DAR-DIA-23e5a6a0-5_1 |
|
0.7 ± 0.4 |
|
|
||||
| RUN80 | MAT-POS-b3e365b9-1_1 |
|
DAR-DIA-23e5a6a0-5_2 |
|
1.0 ± 0.3 |
|
|
||||