| Compound ID | VLA-UCB-05e51b3f-12 |
| ΔG / kcal M-1 | −10.9 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN247 | MAT-POS-b3e365b9-1_1 |
|
VLA-UCB-05e51b3f-12_2 |
|
−1.8 ± 0.4 |
|
|
||||
| RUN241 | MAT-POS-b3e365b9-1_1 |
|
VLA-UCB-05e51b3f-12_1 |
|
−0.4 ± 0.4 |
|
|
||||