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synopsis

The SuperLigands is an encyclopedia that is dedicated to a ligand oriented view of the protein structural space. The database contains small molecule structures occurring as ligands in the Protein Data Bank. SuperLigands integrates different information about drug-likeness or binding properties. A 3D superpositioning algorithm is implemented that allows to screen all ligands for possible scaffold hoppers as well as a 2D similarity screen for compounds based on fingerprints.

Tasks related to the SuperLigands:

• Discovering the ligand space of the PDB via certain criteria. [link]
• Display binding properties between a specific ligand and its associated proteins. [link]
• Compare different compounds regarding their fingerprints [link] or their 3D structure [link]
• Substructure search for ligands contained in the SuperLigands (use e.g. this ligand file). [link]
• Creating lists of protein structures containing specialized ligands under certain conditions like clustering or bindings. [link]



• The whole web-service is available as HTTP-Get requests and can easily used for scripting applications. [link]

For more information check out our documentation and our statistics.