EcoDrugPlus (EcoDrug+) conceived and built through a research partnership between the Universities of Helsinki (Finland) and the University of Exeter (UK) is a database that expands considerably on ECOdrug (https://ecodrug.org/; Verbruggen et al., 2018 NAR 46: D930-D936) for connecting drugs and conservation of their targets across species allowing researchers to assess the conservation of drug and other small molecule molecular targets across species and predict their mode of action.
EcoDrug+ integrates (within an SQL relational database) data on 7,770 pharmaceuticals and their metabolites, and over 61,000 other bioactive chemicals (including biocides and veterinary drugs), with information on chemical target conservation (i.e. protein targets identified by their amino acid sequences) for 180 organisms across divers phyla. EcoDrug + integrates data from ChEMBL, NORMAN, Ensembl, various other databases, together with some major manual inputs and curations (e.g. the metabolites for 450 compounds). This integration thus provides a comprehensive ‘mechanism of action-based’ assessment for the potential effects of drugs and other bioactive chemicals discharged into aquatic and terrestrial environments.
EcoDrug+ also provides a range of other features and functionalities that allow users to carry out chemical searches by text, drawing a chemical structure, target sequence, and mechanism of action. Sequence-based search queries enable comprehensive assessment of protein target conservation. Compound data has been clustered to allow for the analysis of similar drug groups and targets through knowledge graphs (development in progress). Geo-referenced environmental exposure data based on measured drug concentrations in wastewater streams, surface waters and other environmental compartments are also included in EcoDrug+, which together with effects data, facilitates environmental risk assessment. Read more ...
