| Compound ID | EDJ-MED-dfa1d800-4 |
| ΔG / kcal M-1 | −5.8 ± 0.4 |
| pIC50 | 4.2 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1070 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-4_1 |
|
−0.5 ± 0.5 |
|
|
|
|||
| RUN1074 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-4_1 |
|
0.3 ± 0.5 |
|
|
|
|||
| RUN1075 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-4_1 |
|
1.3 ± 0.5 |
|
|
|
|||
| RUN1076 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-4_1 |
|
1.8 ± 0.5 |
|
|
|
|||
