title: Quo vadis G protein-coupled receptor ligands? A tool for analysis of the emergence of new groups of compounds over time.
abstract: Exponential growth in the number of compounds with experimentally verified activity towards particular target has led to the emergence of various databases gathering data on biological activity. In this study, the ligands of family A of the G Protein-Coupled Receptors that are collected in the ChEMBL database were examined, and special attention was given to serotonin receptors. Sets of compounds were examined in terms of their appearance over time, they were mapped to the chemical space of drugs deposited in DrugBank, and the emergence of structurally new clusters of compounds was indicated. In addition, a tool for detailed analysis of the obtained visualizations was prepared and made available online at http://chem.gmum.net/vischem, which enables the investigation of chemical structures while referring to particular data points depicted in the figures and changes in compounds datasets over time.
authors.affiliation: Jagiellonian University, Faculty of Mathematics and Computer Science, 6 S. Lojasiewicza Street, Kraków 30-048, Poland.
authors.forename: Damian
authors.initials: D
authors.lastname: Leśniak
authors.affiliation: Jagiellonian University, Faculty of Mathematics and Computer Science, 6 S. Lojasiewicza Street, Kraków 30-048, Poland.
authors.forename: Stanisław
authors.initials: S
authors.lastname: Jastrzębski
authors.affiliation: Institute of Pharmacology, Polish Academy of Sciences, Department of Medicinal Chemistry, 12 Smętna Street, Kraków 31-343, Poland.
authors.forename: Sabina
authors.initials: S
authors.lastname: Podlewska
authors.affiliation: Jagiellonian University, Faculty of Mathematics and Computer Science, 6 S. Lojasiewicza Street, Kraków 30-048, Poland.
authors.forename: Wojciech M
authors.initials: WM
authors.lastname: Czarnecki
authors.affiliation: Institute of Pharmacology, Polish Academy of Sciences, Department of Medicinal Chemistry, 12 Smętna Street, Kraków 31-343, Poland. Electronic address: bojarski@if-pan.krakow.pl.
authors.forename: Andrzej J
authors.initials: AJ
authors.lastname: Bojarski
mesh_terms: D062126:Databases, Chemical; D020407:Internet; D008024:Ligands; D011485:Protein Binding; D043562:Receptors, G-Protein-Coupled / Q000737:chemistry / Q000378:metabolism*; D011985:Receptors, Serotonin / Q000737:chemistry / Q000378:metabolism; D014584:User-Computer Interface
chemical_list: D008024:Ligands; D043562:Receptors, G-Protein-Coupled; D011985:Receptors, Serotonin
keywords: ChEMBL database; Clustering; DrugBank; GPCR ligands; History; Serotonin receptors