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David Koes edited subsection_Estrogen_Receptor_alpha_Virtual__.tex
over 8 years ago
Commit id: df5eec467ba9245dd12eaaac48ec1f73f2a1283d
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\subsection{Estrogen Receptor $\alpha$}
Virtual screening results for estrogen receptor $\alpha$ agonists and inhibitors are shown in Figures~\ref{eralphapot} and \ref{eralpha}.
None RDKit was marginally successful at identifying inhibitors with an AUC of
0.59 but the
shape-based remaining methods
exhibit were less successful
virtual screening (AUCs range with AUCs ranging from
0.41 0.43 to
0.52) which 0.52 and none of the shape-based methods exhibited early enrichment. This suggests that this particular dataset is ill-suited for shape-based screening using the reference query molecules. The shape constraint queries lacked statistical significance and the most significant queries identified a large percentage of the total compounds in the database, resulting in longer running times.