| Compound ID | EDJ-MED-6b23330e-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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1579 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-2_1 |
|
−0.6 ± 0.3 |
|
|
|
|||
| RUN1578 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-2_2 |
|
−0.5 ± 0.3 |
|
|
|
|||
| RUN1575 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-2_1 |
|
0.3 ± 0.2 |
|
|
|
|||
| RUN1580 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-2_1 |
|
1.3 ± 0.3 |
|
|
|
|||
