| Compound ID | EDJ-MED-b6c6ee2b-2 |
| ΔG / kcal M-1 | −10.5 ± 0.1 |
| pIC50 | 7.68 ± 0.10 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1314 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-2_2 |
|
−1.6 ± 0.3 |
|
|
|
|||
| RUN1315 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-2_2 |
|
−1.4 ± 0.3 |
|
|
|
|||
| RUN1312 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-2_1 |
|
−0.98 ± 0.04 |
|
|
|
|||
| RUN1311 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-2_1 |
|
−0.95 ± 0.04 |
|
|
|
|||
| RUN1310 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-2_1 |
|
−0.88 ± 0.04 |
|
|
|
|||
| RUN1313 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-2_1 |
|
−0.80 ± 0.06 |
|
|
|
|||