Patent ID: 8140311
Filing Date: 2012-03-20
Classification: G16B,G16C

Abstract:
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: said computer performing a ray-trace by repeatedly performing said instructions for defining ray segments until a plurality of ray segments is obtained wherein: 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.