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David Koes edited subsection_FXIa_The_best_SMARTS__.tex
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\subsection*{FXIa}
The best SMARTS expression and approach for FXIa performed significantly better than random performance Virtual screening results for
the FOMS, but not the VAMS method (cite table). Inhibition factor XIa (FXIA) are shown in Figure~\ref{fxia}. The optimizing shape alignment of
FXIa relies on hydrogen-bonding RDKit provides some enrichment with
many residues. Only one an AUC of
the pockets and its interaction with a His57 by hydrogen bonding and a stacking interaction are covered by our SMARTS expression 0.58. Although FOMS outperforms VAMS, both VAMS and
fragment pre-alignment (cite FXIa). There are many other hydrogen-bond interactions that include hydrogen bonding FOMS perform worse than random with
Asp189, Gly216, AUCs of 0.31 and
Gly218 backbones that are not covered by our SMARTS expression 0.42 for VAMS and
fragment pre-alignment. Similar to most other protein targets in the MUV dataset, FOMS
would respectively. Shape constraints do not
fully capture select enriched subsets. These results suggest that although the
complete binding mode shape of
compounds screened, which most likely led to its poor performance (cite table).
Docking of 2FDA with active compounds from the
MUV dataset revealed 5 hydrophobic pockets, with only one being covered by our fragment pre-alignment. Many hydrogen-bonding interactions were revealed, including His57 and query molecule provides some information, neither the
inhibitor. Because our best SMARTS expression and fragment pre-alignment only covered the interaction with His57 and 1 placement of
5 potential pockets to be filled, it makes sense that FOMS did not yield high performance.
More specific SMARTS expressions led to higher performance for VAMS, whereas the
least specific SMARTS expression led to highest performance for FOMS (cite table). (explanation fragment nor the whole molecule provides useful information for
both?) pre-alignment.