| Compound ID | MAT-POS-38eb6498-6 |
| ΔG / kcal M-1 | −11.8 ± 0.5 |
| pIC50 | 8.6 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN578 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-6_1 |
|
−9.6 ± 0.5 |
|
|
|
|||
| RUN576 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-6_1 |
|
−4.2 ± 0.5 |
|
|
|
|||
