| Compound ID | VLA-UCB-50c39ae8-8 |
| ΔG / kcal M-1 | −13.6 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN12 | MAT-POS-8a69d52e-7_1 |
|
VLA-UCB-50c39ae8-8_1 |
|
−2.9 ± 0.3 |
|
|
||||
| RUN25 | MAT-POS-8a69d52e-7_1 |
|
VLA-UCB-50c39ae8-8_2 |
|
−2.4 ± 0.2 |
|
|
||||