| Compound ID | MAT-POS-b4d6b7fc-7 |
| ΔG / kcal M-1 | −5.7 ± 0.2 |
| pIC50 | 4.2 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN809 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-b4d6b7fc-7_2 |
|
3.1 ± 0.3 |
|
|
|
|||
| RUN779 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-b4d6b7fc-7_1 |
|
3.8 ± 0.3 |
|
|
|
|||
