Shape Signatures1 is a method for compactly encoding
the shapes of molecules (or receptor sites), and also their electrostatic properties. The technique uses ray-tracing to explore the volume enclosed by a molecular surface. We begin with the triangulated solvent-accessible molecular surface2, pick a point
The ìraw dataî of a ray-trace is a collection of line segments connecting reflection points. From this information, we derive probability distributions, expressed as histograms, which encode information about the shape of the molecule. The simplest of the
Signatures converge rapidly as the number of segments increases, and are independent of the starting point for the ray-trace.
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