| Compound ID | MAT-POS-b4d6b7fc-7 |
| ΔG / kcal M-1 | −8.8 ± 0.4 |
| pIC50 | 6.4 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN552 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-b4d6b7fc-7_1 |
|
−5.2 ± 0.7 |
|
|
|
|||
| RUN557 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-b4d6b7fc-7_1 |
|
−4.3 ± 0.8 |
|
|
|
|||
| RUN558 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-b4d6b7fc-7_2 |
|
−4.0 ± 0.3 |
|
|
|
|||
| RUN553 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-b4d6b7fc-7_1 |
|
−3.1 ± 0.7 |
|
|
|
|||
| RUN556 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-b4d6b7fc-7_2 |
|
−2.0 ± 0.4 |
|
|
|
|||
| RUN554 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-b4d6b7fc-7_1 |
|
−0.4 ± 0.8 |
|
|
|
|||