| Compound ID | MAT-POS-38eb6498-1 |
| ΔG / kcal M-1 | −14.4 ± 0.6 |
| pIC50 | 10.5 ± 0.4 |
| ΔG / kcal M-1 | −9.33 ± 0.03 |
| pIC50 | 6.79 ± 0.02 |
| IC50 / µM | 0.161 ± 0.161 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1905 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-38eb6498-1_2 |
|
−5.7 ± 0.6 |
|
|
|
|||
| RUN1901 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-38eb6498-1_1 |
|
4.9 ± 0.6 |
|
|
|
|||
