| Compound ID | EDJ-MED-b6c6ee2b-2 |
| ΔG / kcal M-1 | −9.2 ± 0.2 |
| pIC50 | 6.7 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN225 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-2_2 |
|
−3.9 ± 0.3 |
|
|
|
|||
| RUN229 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-2_2 |
|
−2.3 ± 0.3 |
|
|
|
|||
| RUN226 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-2_1 |
|
−0.78 ± 0.04 |
|
|
|
|||
| RUN223 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-2_1 |
|
−0.74 ± 0.05 |
|
|
|
|||
| RUN224 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-2_1 |
|
−0.64 ± 0.06 |
|
|
|
|||
| RUN228 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-2_1 |
|
−0.61 ± 0.05 |
|
|
|
|||