| Compound ID | EDJ-MED-dfa1d800-3 |
| ΔG / kcal M-1 | 2.0 ± 0.7 |
| pIC50 | −1.4 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2159 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-3_1 |
|
7.4 ± 0.8 |
|
|
|
|||
| RUN2157 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-3_1 |
|
8.7 ± 0.7 |
|
|
|
|||
| RUN2158 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-3_1 |
|
11.4 ± 0.8 |
|
|
|
|||
