| Compound ID | EDJ-MED-59d5ca70-2 |
| ΔG / kcal M-1 | −7.9 ± 0.7 |
| pIC50 | 5.8 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN647 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-59d5ca70-2_2 |
|
−1.4 ± 0.7 |
|
|
|
|||
| RUN643 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-59d5ca70-2_1 |
|
−0.3 ± 0.4 |
|
|
|
|||
| RUN642 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-59d5ca70-2_1 |
|
−0.2 ± 0.5 |
|
|
|
|||
| RUN646 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-59d5ca70-2_1 |
|
1.0 ± 0.5 |
|
|
|
|||
