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Stefan Henrich, Jonathan Fuller, Michael Martinez, Stefan Richter, Rebecca Wade (HITS gGmbH, Schloss-Wolfsbrunnenweg 35, D-69118 Heidelberg)
LigDig (http://mcm.h-its.org/ligdig/) is a webserver for querying protein-ligand interactions. LigDig can answer ligand-centric questions that previously required several queries to diverse data-sources. It also performs basic manipulations and analyses of the structures of protein-ligand complexes which are typically only possible with standalone desktop tools. Depending on the kind of data, the results are displayed either as tables, molecular structures or networks, respectively. LigDig is designed to be used by non-experts, like a systems biology researcher building signaling or metabolic network models who needs to disambiguate compound names or make use of structural information on protein-ligand binding. The key functionality of LigDig is implemented in seven main tools: (1) search for compounds by name, (2) perform a batch search for compound identifiers, (3) search for ligands of proteins and query their interaction network, (4) search for the likely function of a ligand, (5) find coordinates of protein structures, (6) prepare coordinate files of protein-ligand complexes for further analysis and calculations, and (7) compare the 3D structures of ligand binding sites.