| Compound ID | MAT-POS-50a80394-6 |
| ΔG / kcal M-1 | −7.1 ± 0.2 |
| pIC50 | 5.2 ± 0.1 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN701 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-6_4 |
|
1.7 ± 0.3 |
|
|
|
|||
| RUN709 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-6_2 |
|
1.7 ± 0.2 |
|
|
|
|||
| RUN707 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-6_1 |
|
2.1 ± 0.3 |
|
|
|
|||
| RUN710 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-6_3 |
|
4.5 ± 0.3 |
|
|
|
|||
