| Compound ID | ALP-POS-c3a90b22-12 |
| ΔG / kcal M-1 | −14.1 ± 0.3 |
| pIC50 | 10.3 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN641 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-12_1 |
|
−7.6 ± 0.4 |
|
|
|
|||
| RUN639 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-12_1 |
|
−6.4 ± 0.3 |
|
|
|
|||
