| Compound ID | EDJ-MED-dfa1d800-4 |
| ΔG / kcal M-1 | −3.5 ± 0.4 |
| pIC50 | 2.5 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2160 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-4_1 |
|
−2.9 ± 0.7 |
|
|
|
|||
| RUN2163 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-4_1 |
|
−2.2 ± 0.7 |
|
|
|
|||
| RUN2162 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-4_1 |
|
3.2 ± 0.5 |
|
|
|
|||
| RUN2161 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-4_1 |
|
5.9 ± 0.5 |
|
|
|
|||
