David Koes edited paragraph_Descriptor_Calculators_4D_Flexible__.tex  about 8 years ago

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\paragraph{Visualization}  CheS-Mapper (chemical space mapper) is a 3D-viewer for small compounds in chemical datasets. It embeds a dataset into 3D space in such a way that the relationship between the structure of chemical compounds, their physico-chemical properties, and biological or toxic effects can be analyzed. In chemical space, compounds that have similar descriptor values places close to each other. CheS-Mapper can calculate variety of descriptors and supports clustering and 3D alignment \cite{G_tlein_2012}\cite{G_tlein_2014}.   DataWarrior \cite{Sander_2015} is a data visualization and analysis tool for chemical data with a rich set of available property calculations, similarity metrics, modeling capabilities, and data set representations.  VIDEAN (visual and interactive descriptor analysis) \cite{Mart_nez_2015} is a visual tool for choosing a subset of descriptors appropriate for predicting a target property with aid of statistical methods. Descriptor selection and model building are performed iteratively at the direction of the user.