EcoDrug PLUS
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EcoDrug PLUS (EcoDrug+) 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.
EcoDrug PLUS (EcoDrug+) 是一款免费且可公开获取的数据库，旨在助力药物及其他生物活性物质（包括兽药与农药）的环境风险评估。相较于初代ECODrug数据库，EcoDrug+进行了升级优化，新增了更丰富且直观的图形用户界面，可用于研究化学品与蛋白质靶点的相互作用潜力——该分析基于化学品与人类药物、兽药及农药靶点在180个系统发育多样的野生生物类群中的序列保守性。EcoDrug+整合了来自开放获取数据源的基因组与化学信息学数据，涵盖约7200种药物、34000种农用化学品、61000种人体代谢物以及5800种其他生物活性化学品。EcoDrug+具备高级搜索功能，支持通过文本查询、化学结构绘制、目标蛋白序列BLAST以及指定作用机制等方式对数据库进行检索。该数据库将化合物数据聚类分组，以支持用户借助交互式知识图谱探索同类相似化合物。整合基于效应的知识库，可为药物（及其他生物活性化学品）的测试提供适宜的终点指标与易感物种参考。此外，针对266种化学品的地理参考实测环境浓度数据，可为测试与环境风险分析提供相关暴露数据。
