| Compound ID | MAT-POS-853c0ffa-19 |
| ΔG / kcal M-1 | −1.8 ± 0.9 |
| pIC50 | 1.3 ± 0.7 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2024 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-853c0ffa-19_1 |
|
5.4 ± 0.9 |
|
|
|
|||
| RUN2027 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-853c0ffa-19_1 |
|
6.5 ± 0.9 |
|
|
|
|||
| RUN2023 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-853c0ffa-19_1 |
|
7.6 ± 1.0 |
|
|
|
|||
