| Compound ID | MAT-POS-38eb6498-3 |
| ΔG / kcal M-1 | −12.8 ± 0.5 |
| pIC50 | 9.3 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN727 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-3_1 |
|
−8.1 ± 0.6 |
|
|
|
|||
| RUN726 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-3_1 |
|
−7.1 ± 0.6 |
|
|
|
|||
| RUN731 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-3_1 |
|
−6.9 ± 0.8 |
|
|
|
|||
| RUN725 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-3_1 |
|
−6.4 ± 0.7 |
|
|
|
|||
| RUN730 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-3_1 |
|
−5.5 ± 0.9 |
|
|
|
|||
| RUN729 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-3_1 |
|
−5.2 ± 0.7 |
|
|
|
|||
| RUN732 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-3_2 |
|
−4.9 ± 0.5 |
|
|
|
|||
| RUN728 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-3_2 |
|
−4.7 ± 0.5 |
|
|
|
|||
| RUN733 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-3_2 |
|
−4.2 ± 0.5 |
|
|
|
|||