| Compound ID | MAT-POS-e75f6e44-9 |
| ΔG / kcal M-1 | −9.9 ± 0.2 |
| pIC50 | 7.2 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN665 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-9_4 |
|
−3.3 ± 0.3 |
|
|
|
|||
| RUN666 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-9_3 |
|
−2.6 ± 0.5 |
|
|
|
|||
| RUN657 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-9_1 |
|
−2.2 ± 0.4 |
|
|
|
|||
| RUN664 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-9_1 |
|
−2.0 ± 0.4 |
|
|
|
|||
| RUN659 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-9_1 |
|
−1.6 ± 0.5 |
|
|
|
|||
| RUN663 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-9_2 |
|
0.0 ± 0.3 |
|
|
|
|||
| RUN667 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-9_2 |
|
0.4 ± 0.4 |
|
|
|
|||
| RUN658 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-9_2 |
|
0.6 ± 0.3 |
|
|
|
|||