Comprehensive pathway generation of drug action and drug metabolism for DrugBank

DrugBank是一个全面的、免费提供的Web资源，其中包含约3000种药物的详细药物作用和新陈代谢信息。每年有成千上万的科学家和数以百万计的学生、教师、药剂师和消费者访问它。它被广泛用作教学工具和药物发现平台。为了使DrugBank对更广泛的受众更具吸引力，我们已经开始制作详细的图表(路径)，说明不同的药物如何起作用，以及它们如何在体内代谢。这些路径使用彩色的、精心设计的分子地图描绘了复杂的分子过程，其中充满了科学上准确的细节。到目前为止，我们已经绘制并注释了近450条药物作用和药物代谢途径。我们这个项目的目标是说明另外2500条途径，以便DrugBank中的几乎每一种药物都有一条途径。产生一种单一的药物途径需要经过药物化学、药剂学和/或生物化学培训的知识渊博的个人进行数小时的广泛文献研究。它还需要路径艺术家数小时的熟练、严格标准化的插图。这些路径是使用专门开发的名为PathWhiz的程序生成的，该程序允许直接在计算机上绘制路径，并以计算机可读的格式保存。该项目完成后，德意志银行将拥有世界上最大的药物作用和药物代谢途径集合。这些途径将向公众开放，并将为加拿大学生、教师、药剂师、消费者或任何想要了解更多药物和药物作用的人提供极好的资源。更重要的是，通过创建数千条计算机可读路径，该项目将使数据科学家能够系统地挖掘、比较、提取和解释DrugBank路径中的信息。这将从根本上更好地理解药物的作用，并可能激励新药的开发。事实上，生物化学和遗传学中途径数据库的创建和使用已经使这两个领域发生了革命性的变化。我们相信，药物途径数据库的创建可以对加拿大制药业起到同样的作用。

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.