Patent Document ID: 20130036120
Application ID: 13597385
Patent Status: 0

Claim One:
1. A field-based similarity search system, comprising: an input device which inputs a query molecule; and a processor which: partitions a conformational space of said query molecule into a fragment graph comprising an acyclic graph including plural fragment nodes connected by rotatable bond edges; computes a property field on fragment pairs of fragments of said query molecule from said fragment graph, said property field comprising a local approximation of a property field of said query molecule; constructs a set of features of said fragment pairs based on said property field, said features comprising a set of local, rotationally invariant, and moment-based descriptors generated from all conformations of said fragment graph of said query molecule; and weights said descriptors according to importance as perceived from a training set of descriptors to generate a context-adapted descriptor-to-key mapping which maps said set of descriptors to a set of feature keys comprising indices that label grid cells in discriminant space.