title: Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling.
abstract: Both metabolism and transport are key elements defining the bioavailability and biological activity of molecules, i.e. their adverse and therapeutic effects. Structured and high quality experimental data stored in a suitable container, such as a relational database, facilitates easy computational processing and thus allows for high quality information/knowledge to be efficiently inferred by computational analyses. Our aim was to create a freely accessible database that would provide easy access to data describing interactions between proteins involved in transport and xenobiotic metabolism and their small molecule substrates and modulators. We present Metrabase, an integrated cheminformatics and bioinformatics resource containing curated data related to human transport and metabolism of chemical compounds. Its primary content includes over 11,500 interaction records involving nearly 3,500 small molecule substrates and modulators of transport proteins and, currently to a much smaller extent, cytochrome P450 enzymes. Data was manually extracted from the published literature and supplemented with data integrated from other available resources. Metrabase version 1.0 is freely available under a CC BY-SA 4.0 license at http://www-metrabase.ch.cam.ac.uk.
authors.affiliation: The Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW UK ; European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge, CB10 1SD UK.
authors.forename: Lora
authors.initials: L
authors.lastname: Mak
authors.affiliation: The Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW UK ; European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge, CB10 1SD UK.
authors.forename: David
authors.initials: D
authors.lastname: Marcus
authors.affiliation: The Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW UK.
authors.forename: Andrew
authors.initials: A
authors.lastname: Howlett
authors.affiliation: Unilever Research & Development, 40 Merritt Blvd, Trumbull, CT 06611 USA.
authors.forename: Galina
authors.initials: G
authors.lastname: Yarova
authors.affiliation: Unilever Research & Development, Olivier van Noortlaan, 3133 AT Vlaardingen, The Netherlands.
authors.forename: Guus
authors.initials: G
authors.lastname: Duchateau
authors.affiliation: Unilever Research & Development, Olivier van Noortlaan, 3133 AT Vlaardingen, The Netherlands ; Haus der Technik e.V., Hollestrasse 1, 45127 Essen, Germany.
authors.forename: Werner
authors.initials: W
authors.lastname: Klaffke
authors.affiliation: The Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW UK.
authors.forename: Andreas
authors.initials: A
authors.lastname: Bender
authors.affiliation: The Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW UK ; Department of Surgery and Cancer, Faculty of Medicine, Imperial College London, SW7 2AZ London, UK.
authors.forename: Robert C
authors.initials: RC
authors.lastname: Glen
keywords: CYP; Database; Drug transporter; Inducer; Inhibitor; Membrane protein; Metabolism; Metabolite transporter; Substrate; Transport protein