Patent ID: 7716030
Filing Date: 2010-05-11
Classification: G16B,G16C

Abstract:
1. A method of identifying potential ligands for protein targets comprising: (1) providing a set of models, wherein each model comprises three-dimensional structural information for a ligand or a ligand: protein complex, wherein each ligand comprises a plurality of atoms and a plurality of bonds, (2) mapping spatial relationships between the models such that the models are superimposed with respect to the homologous structural feature; (3) identifying one or more pairs of matching bonds between ligands of the set, wherein the matching bonds comprise a bond of a first ligand (B1) and a bond of a second ligand (B2) that are superimposed in step (2) such that (4) selecting a plurality of subsets of atoms and/or bonds from each ligand; (5) generating and displaying output ligands, each output ligand comprising atoms and/or bonds of a first subset as selected in (4) and atoms and/or bonds of a second subset as selected in (4), wherein the first subset and the second subset comprise atoms and/or bonds derived from opposite ends of a matching bond as selected in (4) wherein steps (1) through (5) are performed by a suitably programmed computer.