METHOD FOR MATCHING MOLECULAR SPATIAL PATTERNS

摘要

Structural alignment methods are described that compare the sequences of two or more structural features of molecules. The methods provide for a rigorous statistical analysis that can detect structural similarities in molecules regardless of the similarity in their primary sequences. Thus, the methods can be used to predict and explain functional properties of molecules from their three-dimensional conformation. The methods use databases of different structural features against which a query sequence can be searched. By combining the search results from the various databases, the functional properties of molecules can be predicted and serve as a basis for the efficient design of ligands, substrate analogues, inhibitors or pharmaceutical species thereof.