| Compound ID | JOH-UNI-a38a7bdd-7 |
| ΔG / kcal M-1 | −9.40 ± 0.10 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN509 | ADA-UCB-6c2cb422-1_1 |
|
JOH-UNI-a38a7bdd-7_2 |
|
−2.5 ± 0.1 |
|
|
||||
| RUN516 | ADA-UCB-6c2cb422-1_1 |
|
JOH-UNI-a38a7bdd-7_4 |
|
−1.6 ± 0.1 |
|
|
||||
| RUN497 | ADA-UCB-6c2cb422-1_1 |
|
JOH-UNI-a38a7bdd-7_3 |
|
−1.2 ± 0.1 |
|
|
||||
| RUN505 | ADA-UCB-6c2cb422-1_1 |
|
JOH-UNI-a38a7bdd-7_1 |
|
2.8 ± 0.2 |
|
|
||||