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ECOdrug:一个连接药物和跨物种目标保护的数据库。

ECOdrug: a database connecting drugs and conservation of their targets across species.

机构信息

Biosciences, College of Life & Environmental Sciences, University of Exeter, Exeter EX4 4QD, UK.

Department of Mathematical Sciences, Chalmers University of Technology and University of Gothenburg, Gothenburg SE-416 12, Sweden.

出版信息

Nucleic Acids Res. 2018 Jan 4;46(D1):D930-D936. doi: 10.1093/nar/gkx1024.

Abstract

Pharmaceuticals are designed to interact with specific molecular targets in humans and these targets generally have orthologs in other species. This provides opportunities for the drug discovery community to use alternative model species for drug development. It also means, however, there is potential for mode of action related effects in non-target wildlife species as many pharmaceuticals reach the environment through patient use and manufacturing wastes. Acquiring insight in drug target ortholog predictions across species and taxonomic groups has proven difficult because of the lack of an optimal strategy and because necessary information is spread across multiple and diverse sources and platforms. We introduce a new research platform tool, ECOdrug, that reliably connects drugs to their protein targets across divergent species. It harmonizes ortholog predictions from multiple sources via a simple user interface underpinning critical applications for a wide range of studies in pharmacology, ecotoxicology and comparative evolutionary biology. ECOdrug can be used to identify species with drug targets and identify drugs that interact with those targets. As such, it can be applied to support intelligent targeted drug safety testing by ensuring appropriate and relevant species are selected in ecological risk assessments. ECOdrug is freely accessible and available at: http://www.ecodrug.org.

摘要

药物旨在与人体内的特定分子靶标相互作用,而这些靶标在其他物种中通常具有同源物。这为药物发现界提供了使用替代模式物种进行药物开发的机会。然而,这也意味着,由于许多药物通过患者使用和制造废物进入环境,因此非目标野生动物物种可能存在作用模式相关的影响。由于缺乏最佳策略,并且必要的信息分散在多个不同的来源和平台上,因此跨物种和分类群获取药物靶标同源物预测的深入了解一直很困难。我们引入了一个新的研究平台工具 ECOdrug,该工具可以可靠地将药物与其在不同物种中的蛋白质靶标联系起来。它通过一个简单的用户界面协调来自多个来源的同源物预测,为药理学、生态毒理学和比较进化生物学等广泛研究中的关键应用提供支持。ECOdrug 可用于识别具有药物靶标的物种,并识别与这些靶标相互作用的药物。因此,它可以用于通过确保在生态风险评估中选择适当和相关的物种来支持智能靶向药物安全性测试。ECOdrug 可免费访问,网址为:http://www.ecodrug.org。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b1b2/5753218/1e6a9bc44f36/gkx1024fig1.jpg

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