| Compound ID | MAT-POS-e75f6e44-4 |
| ΔG / kcal M-1 | −9.3 ± 0.2 |
| pIC50 | 6.8 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN535 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-4_1 |
|
−4.2 ± 0.5 |
|
|
|
|||
| RUN533 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-4_1 |
|
−3.0 ± 0.8 |
|
|
|
|||
| RUN534 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-4_2 |
|
−2.5 ± 0.3 |
|
|
|
|||
| RUN536 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-4_1 |
|
−0.6 ± 0.7 |
|
|
|
|||
