| Compound ID | JOH-UNI-a38a7bdd-5 |
| ΔG / kcal M-1 | −9.3 ± 0.4 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN497 | ADA-UCB-6c2cb422-1_1 |
|
JOH-UNI-a38a7bdd-5_3 |
|
−1.5 ± 0.4 |
|
|
||||
| RUN499 | ADA-UCB-6c2cb422-1_1 |
|
JOH-UNI-a38a7bdd-5_4 |
|
1.8 ± 0.5 |
|
|
||||
| RUN493 | ADA-UCB-6c2cb422-1_1 |
|
JOH-UNI-a38a7bdd-5_1 |
|
2.7 ± 0.5 |
|
|
||||
| RUN496 | ADA-UCB-6c2cb422-1_1 |
|
JOH-UNI-a38a7bdd-5_2 |
|
4.4 ± 0.6 |
|
|
||||