| Compound ID | VLA-UCB-50c39ae8-9 |
| ΔG / kcal M-1 | −15.1 ± 0.5 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN121 | MAT-POS-b3e365b9-1_1 |
|
VLA-UCB-50c39ae8-9_1 |
|
−6.0 ± 0.5 |
|
|
||||
| RUN124 | MAT-POS-b3e365b9-1_1 |
|
VLA-UCB-50c39ae8-9_2 |
|
−1.5 ± 0.5 |
|
|
||||