David Koes edited subsection_Estrogen_Receptor_alpha_Virtual__.tex  over 8 years ago

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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.