| Compound ID | MAT-POS-e75f6e44-16 |
| ΔG / kcal M-1 | −9.6 ± 0.3 |
| pIC50 | 7.0 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN686 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-16_2 |
|
−2.9 ± 0.3 |
|
|
|
|||
| RUN687 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-16_1 |
|
−1.1 ± 0.3 |
|
|
|
|||
| RUN689 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-16_1 |
|
−1.0 ± 0.3 |
|
|
|
|||
| RUN685 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-16_1 |
|
−0.7 ± 0.3 |
|
|
|
|||
| RUN684 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-16_1 |
|
−0.2 ± 0.4 |
|
|
|
|||
