Patent ID: 8200439
Filing Date: 2012-06-12
Classification: G16B,G16C

Abstract:
1. A computer-implemented method for determining molecular-shape of a receptor comprising: having a first molecule with a determined solvent-accessible molecular surface, wherein said surface includes a receptor which can be visualized within a computer; restricting said visualization of said surface to said receptor; said computer visualizing said molecular surface of said receptor as 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 having available instructions for defining a ray segment, said instructions comprising: said computer processor performing a ray-trace by repeatedly performing said instructions for defining ray segments until a plurality of ray segments is obtained wherein: said computer corresponding said ray segments to atoms; said computer partitioning said molecule into atom clusters; said computer decomposing said ray trace by assigning said ray segments according to results of said step of corresponding, wherein each said ray segment is assigned at least in fractional part to at least one segment corresponding to an atom cluster (an intra-cluster segment) or atoms between atom clusters (an inter-cluster segment); said computer calculating a unique probability distribution for each said intra-cluster segment and each said inter-cluster segment based on characteristics of said assigned ray segments, said probability distribution providing an indication of the shape of said inter-cluster segment or said inter-cluster segment; and said computer storing said probability distribution for later comparison to other probability distributions indicative of shapes of other molecules or portions thereof, wherein said other probability distributions are in a database.