| Compound ID | DAR-DIA-6a508060-10 |
| ΔG / kcal M-1 | −7.9 ± 0.1 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN68 | MAT-POS-8a69d52e-7_1 |
|
DAR-DIA-6a508060-10_1 |
|
−0.5 ± 0.1 |
|
|
||||
| RUN69 | MAT-POS-8a69d52e-7_1 |
|
DAR-DIA-6a508060-10_1 |
|
−0.4 ± 0.1 |
|
|
||||
| RUN116 | MAT-POS-8a69d52e-7_1 |
|
DAR-DIA-6a508060-10_2 |
|
1.4 ± 0.2 |
|
|
||||
| RUN117 | MAT-POS-8a69d52e-7_1 |
|
DAR-DIA-6a508060-10_2 |
|
1.5 ± 0.2 |
|
|
||||