| Compound ID | MAT-POS-40ad851a-4 |
| ΔG / kcal M-1 | −5.7 ± 0.8 |
| pIC50 | 4.1 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2083 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-4_1 |
|
1.6 ± 0.7 |
|
|
|
|||
| RUN2084 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-4_1 |
|
2.6 ± 1.0 |
|
|
|
|||
| RUN2087 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-4_1 |
|
3.8 ± 0.8 |
|
|
|
|||
