| Compound ID | BEN-BAS-5c03e89e-1 |
| ΔG / kcal M-1 | −8.0 ± 0.1 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN23 | MAT-POS-8a69d52e-7_1 |
|
BEN-BAS-5c03e89e-1_2 |
|
−0.6 ± 0.1 |
|
|
||||
| RUN79 | MAT-POS-8a69d52e-7_1 |
|
BEN-BAS-5c03e89e-1_1 |
|
0.75 ± 0.10 |
|
|
||||
| RUN16 | MAT-POS-8a69d52e-7_1 |
|
BEN-BAS-5c03e89e-1_4 |
|
2.8 ± 0.2 |
|
|
||||