Compound ID | MAT-POS-38eb6498-3 |
ΔG / kcal M-1 | −9.3 ± 0.3 |
pIC50 | 6.8 ± 0.2 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN1353 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-38eb6498-3_1 |
|
−0.6 ± 0.4 |
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RUN1364 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-38eb6498-3_2 |
|
1.2 ± 0.5 |
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