Structural genomics and the metabolome: combining computational and NMR methods to identify target ligands

One of the goals of structural genomics is to use three-dimensional structures to gain insights into the function of poorly understood or hypothetical proteins. Approximate functions are often apparent from the protein fold, but more precise biochemical functions are difficult to obtain from the structure alone. Analysis of the structure using a variety of informatics tools can lead to the identification of possible binding sites for small molecules. This knowledge can be used in combination with molecular docking and nuclear magnetic resonance screening methods to identify candidate target ligands for proteins of previously unknown function.