| Compound ID | EDJ-MED-b6c6ee2b-1 |
| ΔG / kcal M-1 | −12.0 ± 0.7 |
| pIC50 | 8.8 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN747 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-1_1 |
|
−9.9 ± 0.6 |
|
|
|
|||
| RUN751 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-1_1 |
|
−8.0 ± 0.8 |
|
|
|
|||
| RUN750 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-1_1 |
|
−6.9 ± 0.9 |
|
|
|
|||
| RUN745 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-1_1 |
|
−5.4 ± 0.5 |
|
|
|
|||
| RUN752 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-1_1 |
|
−4.8 ± 0.6 |
|
|
|
|||
| RUN746 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-1_1 |
|
−4.5 ± 0.9 |
|
|
|
|||
| RUN748 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-1_2 |
|
−4.4 ± 0.5 |
|
|
|
|||
| RUN756 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-1_2 |
|
−4.0 ± 0.7 |
|
|
|
|||
| RUN749 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-1_2 |
|
−3.5 ± 0.5 |
|
|
|
|||