title: Transporter assays and assay ontologies: useful tools for drug discovery.
abstract: Transport proteins represent an eminent class of drug targets and ADMET (absorption, distribution, metabolism, excretion, toxicity) associated genes. There exists a large number of distinct activity assays for transport proteins, depending on not only the measurement needed (e.g. transport activity, strength of ligand–protein interaction), but also due to heterogeneous assay setups used by different research groups. Efforts to systematically organize this (divergent) bioassay data have large potential impact in Public-Private partnership and conventional commercial drug discovery. In this short review, we highlight some of the frequently used high-throughput assays for transport proteins, and we discuss emerging assay ontologies and their application to this field. Focusing on human P-glycoprotein (Multidrug resistance protein 1; gene name: ABCB1, MDR1), we exemplify how annotation of bioassay data per target class could improve and add to existing ontologies, and we propose to include an additional layer of metadata supporting data fusion across different bioassays.
authors.affiliation: University of Vienna, Division of Drug Design and Medicinal Chemistry, Department of Pharmaceutical Chemistry, Pharmacoinformatics Research Group, Althanstrasse 14, A-1090 Vienna, Austria.
authors.forename: Barbara
authors.initials: B
authors.lastname: Zdrazil
authors.affiliation: Swiss Institute of Bioinformatics, CALIPHO Group, CMU - Rue Michel-Servet 1, 1211 Geneva 4, Switzerland.
authors.forename: Christine
authors.initials: C
authors.lastname: Chichester
authors.affiliation: Discovery Sciences, Chemistry Innovation Center, AstraZeneca R&D, Mölndal, Sweden.
authors.forename: Linda
authors.initials: L
authors.lastname: Zander Balderud
authors.affiliation: Discovery Sciences, Chemistry Innovation Center, AstraZeneca R&D, Mölndal, Sweden.
authors.forename: Ola
authors.initials: O
authors.lastname: Engkvist
authors.affiliation: European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, United Kingdom.
authors.forename: Anna
authors.initials: A
authors.lastname: Gaulton
authors.affiliation: European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, United Kingdom.
authors.forename: John P
authors.initials: JP
authors.lastname: Overington
mesh_terms: D064229:Biological Ontologies; D055808:Drug Discovery / Q000379:methods*; D057166:High-Throughput Screening Assays; D026901:Membrane Transport Proteins / Q000737:chemistry / Q000145:classification / Q000378:metabolism; D004364:Pharmaceutical Preparations / Q000737:chemistry / Q000378:metabolism
chemical_list: D026901:Membrane Transport Proteins; D004364:Pharmaceutical Preparations