| Compound ID | JOH-UNI-ee5ed7c8-7 |
| ΔG / kcal M-1 | −9.9 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN536 | ADA-UCB-6c2cb422-1_1 |
|
JOH-UNI-ee5ed7c8-7_2 |
|
−2.3 ± 0.2 |
|
|
||||
| RUN535 | ADA-UCB-6c2cb422-1_1 |
|
JOH-UNI-ee5ed7c8-7_1 |
|
−1.4 ± 0.2 |
|
|
||||