| Compound ID | VLA-UNK-e334495f-3 |
| ΔG / kcal M-1 | −11.1 ± 0.4 |
| pIC50 | 8.1 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2011 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-e334495f-3_2 |
|
−2.8 ± 0.4 |
|
|
|
|||
| RUN2007 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-e334495f-3_2 |
|
−2.1 ± 0.4 |
|
|
|
|||
| RUN2009 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-e334495f-3_1 |
|
3.1 ± 0.6 |
|
|
|
|||
| RUN2006 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-e334495f-3_1 |
|
3.7 ± 0.7 |
|
|
|
|||
