| Compound ID | MAT-POS-576f7758-2 |
| ΔG / kcal M-1 | −7.8 ± 0.2 |
| pIC50 | 5.7 ± 0.1 |
| ΔG / kcal M-1 | −9.67 ± 0.01 |
| pIC50 | 7.04 ± 0.01 |
| IC50 / µM | 0.090 ± 0.090 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN692 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-576f7758-2_1 |
|
1.3 ± 0.2 |
|
|
|
|||
