| Compound ID | VLA-UNK-8e615992-4 |
| ΔG / kcal M-1 | −8.4 ± 0.5 |
| pIC50 | 6.1 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN622 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-8e615992-4_2 |
|
−3.0 ± 0.6 |
|
|
|
|||
| RUN623 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-8e615992-4_1 |
|
−1.4 ± 0.3 |
|
|
|
|||
| RUN625 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-8e615992-4_2 |
|
−1.0 ± 0.5 |
|
|
|
|||
| RUN620 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-8e615992-4_1 |
|
0.2 ± 0.3 |
|
|
|
|||
