| Compound ID | EDJ-MED-dfa1d800-2 |
| ΔG / kcal M-1 | −5.8 ± 0.4 |
| pIC50 | 4.2 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1021 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-2_1 |
|
−0.5 ± 0.6 |
|
|
|
|||
| RUN1024 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-2_1 |
|
0.4 ± 0.5 |
|
|
|
|||
| RUN1022 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-2_1 |
|
0.5 ± 0.4 |
|
|
|
|||
| RUN1026 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-2_1 |
|
1.8 ± 0.4 |
|
|
|
|||