Patent ID: 7890313
Filing Date: 2011-02-15
Classification: G16B,G16C

Abstract:
1. A method of determining whether a first molecular subset is a lead candidate for a target biomolecule, wherein the target biomolecule is represented as a second molecular subset, the method comprising: providing a basis expansion of volume functions of the molecular subsets by: defining coordinate based representations for each molecular subset using separate corresponding first and second coordinate systems; placing the coordinate based representations of the first and second molecular subsets in a joint coordinate system with separate frames for each molecular subset centered at respective molecular centers of each molecular subset, with an intermolecular axis defined there between; defining rigid body transformations and sampling schemes by: defining a shape complementarity score for a molecular configuration, the shape complementarity score representing an overlap between the internal volume function of the first molecular subset with the external volume function of the second molecular subset and the internal volume function of the second molecular subset with the external volume function of the first molecular subset at a given relative position and orientation of the first and second molecular subsets in the joint coordinate system; for every axial sample point from the axial sampling scheme: storing all the sets of translated expansion coefficients for the first molecular subset on a recordable media; after storing all the sets of translated expansion coefficients, for each axial sample point from the axial sampling scheme, with a shape complementarity engine that includes at least one suitably programmed microprocessor, at least one ASIC, or at least one FPGA, or any combination thereof: