| Compound ID | EDJ-MED-976a33d5-1 |
| ΔG / kcal M-1 | −9.8 ± 0.3 |
| pIC50 | 7.1 ± 0.2 |
| ΔG / kcal M-1 | −9.6 ± 0.1 |
| pIC50 | 7.0 ± 0.1 |
| IC50 / µM | 0.100 ± 0.100 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1399 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-976a33d5-1_1 |
|
−0.6 ± 0.3 |
|
|
|
|||
| RUN1400 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-976a33d5-1_1 |
|
−0.2 ± 0.3 |
|
|
|
|||
