Patent Document ID: 8140311
Application ID: 11870279
Patent Flag: 1

Claim One:
1. A computer-implemented method for generating a shape signature representative of a molecular shape, the method comprising: providing a computer including a visualization of a molecule formed of a plurality of atoms wherein said molecule has a determined solvent-accessible molecular surface; said computer dividing said molecular surface into a plurality of small area elements; defining an initial start point in one of said plurality of small area elements and defining an initial direction; said computer including and performing instructions for defining a ray segment, said instructions comprising: starting an in-process ray at a start point; propagating said in-process ray in a direction until said in-process ray impacts another of said small area elements at an impact point, resulting in a ray segment between said start point and said impact point; recording characteristics of said ray segment; said computer performing a ray-trace by repeatedly performing said instructions for defining ray segments until a plurality of ray segments is obtained wherein: in said first performance of said instructions, said start point of said in-process ray comprises said initial start point and said direction of said in-process ray comprises said initial direction; and in each subsequent performance of said instructions, said start point of said in-process ray comprises said impact point from the immediately prior ray segment and said direction of said in-process ray comprises the direction of reflection of said immediately prior ray segment from said impact point; said computer stopping said instructions for said in-process ray when a predetermined stop condition is met; if stopped: said computer restarting said instructions for said in-process ray at the same start point, and propagating said in-process ray in a direction which does not comprise the direction of reflection of said immediately prior ray segment from said impact point; and finishing said ray trace once a preselected number of ray segments have been recorded; said computer computing a probability distribution based on said characteristics of said recorded ray segments, said probability distribution providing an indication of said molecule's shape; said computer storing said probability distribution for later comparison to other probability distributions indicative of other molecules' shape; and said computer comparing said probability distribution to said other probability distributions, relying on a metric.