| Compound ID | MAT-POS-50a80394-6 |
| ΔG / kcal M-1 | −9.1 ± 0.2 |
| pIC50 | 6.6 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN328 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-6_2 |
|
−4.5 ± 0.7 |
|
|
|
|||
| RUN325 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-6_1 |
|
−4.4 ± 0.4 |
|
|
|
|||
| RUN322 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-6_2 |
|
−3.2 ± 0.6 |
|
|
|
|||
| RUN326 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-6_1 |
|
−2.6 ± 0.4 |
|
|
|
|||
| RUN327 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-6_4 |
|
−1.5 ± 0.5 |
|
|
|
|||
| RUN323 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-6_1 |
|
−1.5 ± 0.4 |
|
|
|
|||
| RUN330 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-6_2 |
|
−1.3 ± 0.6 |
|
|
|
|||
| RUN324 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-6_3 |
|
−1.2 ± 0.3 |
|
|
|
|||