| Compound ID | EDJ-MED-40e596c8-1 |
| ΔG / kcal M-1 | −7.2 ± 0.4 |
| pIC50 | 5.2 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN164 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-40e596c8-1_1 |
|
−2.9 ± 0.6 |
|
|
|
|||
| RUN163 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-40e596c8-1_1 |
|
−2.7 ± 0.7 |
|
|
|
|||
| RUN162 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-40e596c8-1_2 |
|
−1.3 ± 0.4 |
|
|
|
|||
| RUN168 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-40e596c8-1_2 |
|
0.1 ± 0.4 |
|
|
|
|||
| RUN161 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-40e596c8-1_1 |
|
2.4 ± 0.8 |
|
|
|
|||