| Compound ID | EN300-76541_1 |
| ΔG / kcal M-1 | −12.7 ± 0.5 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN5520 | MAT-POS-b3e365b9-1_1 |
|
EN300-76541_1_3 |
|
−4.0 ± 0.5 |
|
|
||||
| RUN5045 | MAT-POS-b3e365b9-1_1 |
|
EN300-76541_1_4 |
|
−1.0 ± 0.5 |
|
|
||||
| RUN5556 | MAT-POS-b3e365b9-1_1 |
|
EN300-76541_1_1 |
|
−0.5 ± 0.4 |
|
|
||||
| RUN5700 | MAT-POS-b3e365b9-1_1 |
|
EN300-76541_1_2 |
|
1.4 ± 0.4 |
|
|
||||