VSViewer3D: a tool for interactive data mining of three-dimensional virtual screening data.

ABSTRACT

The VSviewer3D is a simple Java tool for visual exploration of three-dimensional (3D) virtual screening data. The VSviewer3D brings together the ability to explore numerical data, such as calculated properties and virtual screening scores, structure depiction, interactive topological and 3D similarity searching, and 3D visualization. By doing so the user is better able to quickly identify outliers, assess tractability of large numbers of compounds, visualize hits of interest, annotate hits, and mix and match interesting scaffolds. We demonstrate the utility of the VSviewer3D by describing a use case in a docking based virtual screen.