| Compound ID | MAT-POS-853c0ffa-17 |
| ΔG / kcal M-1 | −5.3 ± 0.2 |
| pIC50 | 3.9 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN724 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-17_2 |
|
3.6 ± 0.3 |
|
|
|
|||
| RUN719 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-17_1 |
|
4.0 ± 0.3 |
|
|
|
|||
