| Compound ID | BEN-BAS-5c03e89e-2 |
| ΔG / kcal M-1 | −12.9 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1024 | MAT-POS-b3e365b9-1_1 |
|
BEN-BAS-5c03e89e-2_4 |
|
−4.9 ± 0.2 |
|
|
||||
| RUN1061 | MAT-POS-b3e365b9-1_1 |
|
BEN-BAS-5c03e89e-2_2 |
|
−0.4 ± 0.2 |
|
|
||||
| RUN1028 | MAT-POS-b3e365b9-1_1 |
|
BEN-BAS-5c03e89e-2_3 |
|
1.4 ± 0.2 |
|
|
||||
| RUN1022 | MAT-POS-b3e365b9-1_1 |
|
BEN-BAS-5c03e89e-2_1 |
|
3.6 ± 0.2 |
|
|
||||