Patent Document ID: 20080294404
Application ID: 11870279
Patent Flag: 0

Claim One:
1. A method for generating a shape signature representative of a molecular shape, the method comprising: providing a visualization of a molecule formed of a plurality of atoms wherein said molecule has a determined solvent-accessible molecular surface; dividing said molecular surface into a plurality of small area elements; performing a ray-trace on said visualization, said ray-trace comprising: starting an initial ray at a start point in a first of said small area elements; propagating said ray in a first direction until said ray impacts a second of said small area elements at an impact point, resulting in an initial ray segment between said start point and said impact point; recording characteristics of said initial ray segment; repeating said starting, propagating, and recording for a new ray segment using said impact point of the prior iteration as said start point of the next iteration wherein said first direction associated with said new ray segment comprises the direction of reflection of said initial ray segment from said impact point as if said initial ray segment had propagated from said start point to said impact point; stopping said repeating prior to recording if a predetermined stop condition is met; if stopped, continuing said repeating by restarting said new ray segment at said impact point of said prior iteration, but with a second direction different from said first direction; and finishing said ray trace once a preselected number of ray segments or reflections have been recorded; computing a probability distribution based on said characteristics, said probability distribution providing an indication of said molecule's shape; storing said probability distribution for later comparison to other probability distributions indicative of the other molecules' shape; and comparing said probability distribution to said other probability distributions, relying on a metric.