| Compound ID | MAT-POS-8a69d52e-7 |
| ΔG / kcal M-1 | −7.92 ± 0.10 |
| IC50 / µM | TBD |
| pIC50 | 5.76611887119722 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1 | MAT-POS-8a69d52e-7_1 |
|
JOH-SUS-a69c159d-6_1 |
|
−1.87 ± 0.08 |
|
|
||||
| RUN3 | MAT-POS-8a69d52e-7_1 |
|
JOH-SUS-a69c159d-7_1 |
|
−1.82 ± 0.08 |
|
|
||||
| RUN0 | MAT-POS-8a69d52e-7_1 |
|
JAG-UCB-706446eb-3_1 |
|
2.4 ± 0.2 |
|
|
||||