| Compound ID | EDJ-MED-468565e0-4 |
| ΔG / kcal M-1 | 0.6 ± 0.5 |
| pIC50 | −0.4 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1085 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-468565e0-4_1 |
|
2.2 ± 0.9 |
|
|
|
|||
| RUN1083 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-468565e0-4_1 |
|
5.9 ± 1.0 |
|
|
|
|||
| RUN1082 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-468565e0-4_1 |
|
7.1 ± 0.7 |
|
|
|
|||
| RUN1080 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-468565e0-4_1 |
|
8.2 ± 0.7 |
|
|
|
|||
