Patent ID: 6947847

Claim:
A method of generating chemical structures of putative non-peptide inhibitors of a biologically-active receptor, the method comprising: (a) constructing a model in silico of a receptor-ligand complex using empirical three-dimensional data of the receptor-ligand complex, the model including a receptor portion and a ligand portion, whereby a conformation of a binding site on the receptor, between the receptor portion of the model and the ligand portion of the model, is revealed; then (b) excising the ligand portion from the model of the receptor-ligand complex of step (a), thereby yielding an in silico model of a conformation of a binding site on the receptor absent the ligand; then (c) altering the in silico model of the conformation of the binding site absent the ligand of step (b) to yield a model of an altered conformation of the binding site; and then (d) generating models of non-peptide chemical structures that are complementary in structure to the altered conformation of the binding site absent the ligand from step (c), whereby chemical structures of putative non-peptide inhibitors of the altered conformation are revealed.