| Compound ID | MAT-POS-e75f6e44-2 |
| ΔG / kcal M-1 | −9.9 ± 0.4 |
| pIC50 | 7.2 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1619 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-2_1 |
|
−1.0 ± 0.4 |
|
|
|
|||
| RUN1612 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-2_1 |
|
−0.9 ± 0.5 |
|
|
|
|||
| RUN1614 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-2_1 |
|
−0.4 ± 0.4 |
|
|
|
|||
| RUN1611 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-2_2 |
|
1.0 ± 0.4 |
|
|
|
|||
