| Compound ID | MAT-POS-40ad851a-1 |
| ΔG / kcal M-1 | −10.3 ± 0.5 |
| pIC50 | 7.5 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1938 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_7 |
|
−2.2 ± 0.6 |
|
|
|
|||
| RUN1924 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_5 |
|
−1.2 ± 0.7 |
|
|
|
|||
| RUN1925 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_1 |
|
−1.1 ± 0.6 |
|
|
|
|||
| RUN1932 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_6 |
|
0.5 ± 0.8 |
|
|
|
|||
| RUN1941 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_2 |
|
0.9 ± 0.5 |
|
|
|
|||
| RUN1930 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_8 |
|
1.6 ± 0.7 |
|
|
|
|||
| RUN1926 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_4 |
|
1.6 ± 0.6 |
|
|
|
|||
| RUN1923 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_3 |
|
1.7 ± 0.6 |
|
|
|
|||
