- Represent the shape of a compound OR a receptor by its solvent-accessible surface
- Explore the volume define by the surface using ray-tracing
- Use the reflecting ray segments to generate compact descriptors of shape
- Compare shape descriptors (compound vs. compounds, compound vs. receptor)
We begin with a triangulated molecular surface (generated by SMART). A ray is initiated at a randomly-chosen node, in the direction of the node normal (directed either into the interior of the surface, or the exterior, depending on the setting of a flag).