| Compound ID | MAT-POS-e75f6e44-6 |
| ΔG / kcal M-1 | −8.4 ± 0.7 |
| pIC50 | 6.1 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN654 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-6_2 |
|
−1.8 ± 0.7 |
|
|
|
|||
| RUN651 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-6_1 |
|
−1.1 ± 0.2 |
|
|
|
|||
| RUN653 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-6_1 |
|
−0.0 ± 0.2 |
|
|
|
|||
| RUN648 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-6_1 |
|
0.8 ± 0.2 |
|
|
|
|||
