| Compound ID | EN300-36851_2 |
| ΔG / kcal M-1 | −19.3 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN7447 | MAT-POS-b3e365b9-1_1 |
|
EN300-36851_2_3 |
|
−10.7 ± 0.3 |
|
|
||||
| RUN8123 | MAT-POS-b3e365b9-1_1 |
|
EN300-36851_2_1 |
|
2.5 ± 0.2 |
|
|
||||
| RUN6915 | MAT-POS-b3e365b9-1_1 |
|
EN300-36851_2_4 |
|
2.9 ± 0.2 |
|
|
||||
| RUN7251 | MAT-POS-b3e365b9-1_1 |
|
EN300-36851_2_2 |
|
3.5 ± 0.2 |
|
|
||||