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David Koes edited subsection_Factor_XIa_Virtual_screening__.tex
over 8 years ago
Commit id: 828808148ac0c655ec7a8f271f9c5fa56ca22296
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\subsection*{Factor XIa}
Virtual screening results for factor XIa (FXIA) are shown in Figure~\ref{fxia}.
The optimizing All three shape
alignment of RDKit provides some enrichment with an AUC of 0.42. Although FOMS outperforms VAMS, both VAMS and FOMS similarity methods perform worse than random with AUCs
of ranging from 0.31
and (VAMS) to 0.42
for (RDKit and FOMS), with both VAMS and FOMS
respectively. failing to identify any actives early in the screen. Shape constraints do not select enriched subsets and the pre-alignment methods exhibit no early enrichment behavior.
These results suggest that although the shape of the query molecule provides some information, neither the placement of the fragment nor the whole molecule provides useful information for pre-alignment.