| Compound ID | EN300-98648_3 |
| ΔG / kcal M-1 | −12.0 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2059 | MAT-POS-b3e365b9-1_1 |
|
EN300-98648_3_2 |
|
−3.2 ± 0.2 |
|
|
||||
| RUN2067 | MAT-POS-b3e365b9-1_1 |
|
EN300-98648_3_2 |
|
−3.0 ± 0.2 |
|
|
||||
| RUN2123 | MAT-POS-b3e365b9-1_1 |
|
EN300-98648_3_1 |
|
−1.7 ± 0.2 |
|
|
||||
| RUN2115 | MAT-POS-b3e365b9-1_1 |
|
EN300-98648_3_1 |
|
−1.2 ± 0.3 |
|
|
||||