| Compound ID | JOH-UNI-ee5ed7c8-7 |
| ΔG / kcal M-1 | −7.8 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN542 | ADA-UCB-6c2cb422-1_1 |
|
JOH-UNI-ee5ed7c8-7_2 |
|
−0.8 ± 0.3 |
|
|
||||
| RUN531 | ADA-UCB-6c2cb422-1_1 |
|
JOH-UNI-ee5ed7c8-7_1 |
|
6.9 ± 0.2 |
|
|
||||