title: LigPlot+: multiple ligand-protein interaction diagrams for drug discovery.
abstract: We describe a graphical system for automatically generating multiple 2D diagrams of ligand-protein interactions from 3D coordinates. The diagrams portray the hydrogen-bond interaction patterns and hydrophobic contacts between the ligand(s) and the main-chain or side-chain elements of the protein. The system is able to plot, in the same orientation, related sets of ligand-protein interactions. This facilitates popular research tasks, such as analyzing a series of small molecules binding to the same protein target, a single ligand binding to homologous proteins, or the completely general case where both protein and ligand change.
authors.affiliation: European Bioinformatics Institute, Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, United Kingdom. roman@ebi.ac.uk
authors.forename: Roman A
authors.initials: RA
authors.lastname: Laskowski
authors.forename: Mark B
authors.initials: MB
authors.lastname: Swindells
mesh_terms: D000595:Amino Acid Sequence; D001665:Binding Sites; D030562:Databases, Protein; D055808:Drug Discovery / Q000379:methods*; D006801:Humans; D008024:Ligands; D008958:Models, Molecular; D008969:Molecular Sequence Data; D011485:Protein Binding; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry / Q000378:metabolism*; D017386:Sequence Homology, Amino Acid; D012984:Software
chemical_list: D008024:Ligands; D011506:Proteins