| Compound ID | MAT-POS-e75f6e44-2 |
| ΔG / kcal M-1 | −10.0 ± 0.4 |
| pIC50 | 7.3 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN529 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-2_1 |
|
−3.6 ± 0.5 |
|
|
|
|||
| RUN524 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-2_1 |
|
−3.0 ± 0.4 |
|
|
|
|||
| RUN527 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-2_2 |
|
−2.7 ± 0.5 |
|
|
|
|||
| RUN526 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-2_1 |
|
−2.2 ± 0.6 |
|
|
|
|||
