EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment

EcoDrug PLUS (EcoDrug+; https://ecodrugplus.helsinki.fi/) is a freely available and publicly accessible database, established to facilitate environmental risk assessment of pharmaceuticals and other bioactive substances, including veterinary medicines and pesticides. EcoDrug+ advancements on the original ECODrug database include a more extensive and intuitive graphical user interface for investigating the potential for chemicals to interact with protein targets based on their conservation with human drug, veterinary, and pesticide targets across 180 phylogenetically diverse wildlife taxa. EcoDrug+ integrates genomic and chemoinformatic data from open-access sources for ~7200 pharmaceuticals, 34 000 agrochemicals, 61 000 human metabolites, and 5800 other bioactive chemicals. Advanced search capabilities of EcoDrug+ include the ability to interrogate the database via text queries, chemical structure drawings, target protein sequence BLAST, and/or specified mechanisms of action. Chemical compound data are organized into clusters to facilitate the exploration of similar groups using interactive knowledge graphs. The integration of effects-based knowledge informs on appropriate endpoints and susceptible species for the testing of drugs (and other bioactive chemicals). Georeferenced measured environmental concentrations (for n = 266 chemicals) furthermore provide relevant exposure data for testing and environmental risk analysis.