Comprehensive pathway generation of drug action and drug metabolism for DrugBank

DrugBank 药物作用和药物代谢的综合路径生成

• 批准号: 565707-2021
• 负责人: Wishart, David
• 金额: $ 5.7万
• 依托单位: University of Alberta
• 依托单位国家: 加拿大
• 项目类别: Alliance Grants
• 财政年份: 2021
• 资助国家: 加拿大
• 起止时间: 2021-01-01 至 2022-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=721056
• 关键词: Comprehensive; pathway; generation; drug; action

DrugBank is a comprehensive, freely available web resource containing detailed drug action and metabolism information for ~3000 medically approved drugs. It is accessed by 1000s of scientists and millions of students, teachers, pharmacists and consumers each year. It is widely used both as a teaching tool and a drug discovery platform. To make DrugBank more appealing to a wider audience, we have started generating detailed diagrams (pathways) illustrating how different drugs work and how they are metabolized in the body. These pathways depict complex molecular processes using colourful, carefully designed molecular maps filled with scientifically accurate details. To date we have drawn and annotated nearly 450 drug action and drug metabolism pathways. Our goal for this project is to illustrate another 2500 pathways so that nearly every drug in DrugBank has a pathway. Generating a single drug pathway requires hours of extensive literature research by knowledgeable individuals with training in medicinal chemistry, pharmacy and/or biochemistry. It also requires many hours of skillful, strictly standardized illustration by pathway artists. The pathways are generated using a specially developed program called PathWhiz that allows pathways to be drawn directly on the computer and saved in a computer-readable format. When this project is complete, DrugBank will have the world's largest collection of drug action and drug metabolism pathways. These pathways will be made publicly available and will provide a superb resource for Canadian students, teachers, pharmacists, consumers or anyone wanting to know more about drugs and drug action. More importantly, by creating thousands of computer-readable pathways, this project will allow data scientists to systematically mine, compare, extract and interpret the information in DrugBank's pathways. This will lead to a fundamentally better understanding of drug action and could potentially inspire the development of new drugs. Indeed, the creation and use of pathway databases in both biochemistry and genetics has revolutionized both fields. We believe the creation of a drug pathway database could do the same for the Canadian drug industry.

药品银行是一种全面的，免费的网络资源，其中包含约3000名医学批准药物的详细药物作用和代谢信息。每年有1000万科学家，数百万的学生，老师，药剂师和消费者可以访问它。它被广泛用作教学工具和药物发现平台。为了使药品库更吸引更多的受众，我们已经开始生成详细的图表（途径），以说明不同的药物的工作方式以及它们如何在体内代谢。这些途径使用丰富多彩的，精心设计的分子图描述了复杂的分子过程，里面填充了科学精确的细节。迄今为止，我们已经绘制并注释了近450种药物作用和药物代谢途径。该项目的目标是说明另外2500条途径，以便几乎每种药物中的每种药物都有途径。产生单一的药物途径需要知识渊博的人进行药物化学，药学和/或生物化学培训的知识渊博的人进行数小时的文献研究。它还需要途径艺术家的熟练，严格标准化的插图。使用名为PathWhiz的专门开发的程序生成路径，该程序允许直接在计算机上绘制路径并以计算机可读格式保存。该项目完成后，药品银行将拥有世界上最大的药物作用和药物代谢途径。这些途径将公开提供，并将为加拿大学生，老师，药剂师，消费者或任何想了解更多有关药物和药物行动的人提供一流的资源。 更重要的是，通过创建数千种计算机可读途径，该项目将允许数据科学家系统地挖掘，比较，提取和解释药品银行途径中的信息。这将在根本上可以更好地理解对药物作用的理解，并有可能激发新药的发展。确实，生物化学和遗传学中途径数据库的创建和使用彻底改变了这两个领域。我们认为，创建药物通路数据库可以为加拿大制药行业做同样的事情。