| Compound ID | EDJ-MED-dfa1d800-2 |
| ΔG / kcal M-1 | −4.1 ± 0.4 |
| pIC50 | 3.0 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2114 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-2_1 |
|
2.6 ± 0.7 |
|
|
|
|||
| RUN2110 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-2_1 |
|
3.7 ± 0.5 |
|
|
|
|||
| RUN2109 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-2_1 |
|
3.9 ± 0.5 |
|
|
|
|||
| RUN2111 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-2_1 |
|
5.3 ± 0.5 |
|
|
|
|||
