| Compound ID | MAT-POS-e75f6e44-17 |
| ΔG / kcal M-1 | −8.0 ± 0.6 |
| pIC50 | 5.8 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN690 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-17_1 |
|
−1.0 ± 0.5 |
|
|
|
|||
| RUN691 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-17_1 |
|
−0.8 ± 0.8 |
|
|
|
|||
| RUN688 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-17_1 |
|
−0.3 ± 0.8 |
|
|
|
|||
| RUN692 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-17_2 |
|
−0.3 ± 1.0 |
|
|
|
|||
