Patent Document ID: 7679615
Application ID: 11120743
Patent Flag: 1

Claim One:
1. A computer implemented method for predicting surface interactions between solids comprising: using a computer system coupled a database having a first set of spheres, the first set of spheres representing a protein, and a second set of spheres, the second set of spheres representing a ligand, having instructions to create a three-dimensional graphical representation of a set of predicted biological interactions between docking surfaces of the protein and the ligand by: accessing the database having a first and second set of spheres; mathematically computing a Euclidean Voronoi diagram for the protein based upon the first set of spheres; computing a first molecular surface using the mathematically-computed Euclidean Voronoi diagram for the protein; mathematically computing a Euclidean Voronoi diagram for the ligand based upon the second set of spheres; computing a second molecular surface using the mathematically-computed Euclidean Voronoi diagram for the ligand; and determining the set of predicted biological interactions between docking surfaces based on whether a part of the second molecular surface docks into a part of the first molecular surface; and causing the three-dimensional graphical representation of the set of predicted biological interactions between docking surfaces of the protein and the ligand to be presented on a display apparatus, wherein mathematically computing the Euclidean Voronoi diagram for the ligand comprises: finding an initial vertex, the initial vertex being associated with a sphere from the second set of spheres; generating an edge that emanates from the initial vertex, the edge being mathematically defined; and computing an empty sphere from the generated edge to define an end vertex of the generated edge.