| Compound ID | DAR-DIA-6a508060-5 |
| ΔG / kcal M-1 | −10.4 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN218 | MAT-POS-b3e365b9-1_1 |
|
DAR-DIA-6a508060-5_3 |
|
−1.7 ± 0.2 |
|
|
||||
| RUN189 | MAT-POS-b3e365b9-1_1 |
|
DAR-DIA-6a508060-5_1 |
|
−0.6 ± 0.3 |
|
|
||||
| RUN257 | MAT-POS-b3e365b9-1_1 |
|
DAR-DIA-6a508060-5_2 |
|
1.1 ± 0.3 |
|
|
||||
| RUN253 | MAT-POS-b3e365b9-1_1 |
|
DAR-DIA-6a508060-5_4 |
|
3.1 ± 0.4 |
|
|
||||