| Compound ID | MAT-POS-50a80394-4 |
| ΔG / kcal M-1 | −6.0 ± 0.2 |
| pIC50 | 4.4 ± 0.1 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN124 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-4_4 |
|
2.5 ± 0.2 |
|
|
|
|||
| RUN122 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-4_2 |
|
3.2 ± 0.3 |
|
|
|
|||
| RUN121 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-4_1 |
|
3.6 ± 0.3 |
|
|
|
|||
| RUN119 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-4_3 |
|
4.6 ± 0.2 |
|
|
|
|||
