| Compound ID | EDJ-MED-dfa1d800-1 |
| ΔG / kcal M-1 | 8.1 ± 0.8 |
| pIC50 | −5.9 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2074 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-1_1 |
|
9.7 ± 0.9 |
|
|
|
|||
| RUN2077 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-1_1 |
|
11.4 ± 1.0 |
|
|
|
|||
| RUN2075 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-1_1 |
|
17.5 ± 0.8 |
|
|
|
|||
