| Compound ID | EDJ-MED-4138fde9-7 |
| ΔG / kcal M-1 | −3.1 ± 0.9 |
| pIC50 | 2.2 ± 0.7 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN773 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-7_1 |
|
−1.3 ± 1.0 |
|
|
|
|||
| RUN772 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-7_1 |
|
1.7 ± 0.9 |
|
|
|
|||
| RUN771 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-7_1 |
|
4.6 ± 1.0 |
|
|
|
|||
