| Compound ID | EN300-139167_3 |
| ΔG / kcal M-1 | −15.0 ± 0.1 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1855 | MAT-POS-8a69d52e-7_1 |
|
EN300-139167_3_2 |
|
−2.5 ± 0.3 |
|
|
||||
| RUN1847 | MAT-POS-8a69d52e-7_1 |
|
EN300-139167_3_2 |
|
−1.9 ± 0.3 |
|
|
||||
| RUN1863 | MAT-POS-8a69d52e-7_1 |
|
EN300-139167_3_2 |
|
−1.7 ± 0.3 |
|
|
||||
| RUN1951 | MAT-POS-8a69d52e-7_1 |
|
EN300-139167_3_1 |
|
−1.7 ± 0.4 |
|
|
||||
| RUN1959 | MAT-POS-8a69d52e-7_1 |
|
EN300-139167_3_1 |
|
−1.5 ± 0.3 |
|
|
||||
| RUN1943 | MAT-POS-8a69d52e-7_1 |
|
EN300-139167_3_1 |
|
−1.3 ± 0.3 |
|
|
||||