| Compound ID | MAT-POS-c2d406ed-1 |
| ΔG / kcal M-1 | −12.7 ± 0.3 |
| pIC50 | 9.3 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN310 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-c2d406ed-1_2 |
|
−4.0 ± 0.3 |
|
|
|
|||
| RUN320 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-c2d406ed-1_1 |
|
−2.5 ± 0.2 |
|
|
|
|||
