| Compound ID | ADA-UCB-dc2b944c-13 |
| ΔG / kcal M-1 | −6.7 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN112 | MAT-POS-8a69d52e-7_1 |
|
ADA-UCB-dc2b944c-13_1 |
|
−0.8 ± 0.2 |
|
|
||||
| RUN114 | MAT-POS-8a69d52e-7_1 |
|
ADA-UCB-dc2b944c-13_1 |
|
0.5 ± 0.2 |
|
|
||||
| RUN115 | MAT-POS-8a69d52e-7_1 |
|
ADA-UCB-dc2b944c-13_1 |
|
1.1 ± 0.2 |
|
|
||||
| RUN113 | MAT-POS-8a69d52e-7_1 |
|
ADA-UCB-dc2b944c-13_1 |
|
1.2 ± 0.2 |
|
|
||||