| Compound ID | MAT-POS-c2d406ed-2 |
| ΔG / kcal M-1 | −11.1 ± 0.2 |
| pIC50 | 8.1 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN851 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-c2d406ed-2_2 |
|
−2.3 ± 0.3 |
|
|
|
|||
| RUN849 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-c2d406ed-2_1 |
|
−1.7 ± 0.2 |
|
|
|
|||
