Exploration of cloud computing for CAZyme research

项目摘要 标题：云计算在CAZyme研究中的应用 我们的R 01父项目（R 01 GM 140370）打算开发四种用于自动注释的生物信息学工具 CAZyme（碳水化合物活性酶）和CAZyme基因簇（CGC）在人类肠道微生物组中的作用。 这些自动化工具将增强：（i）表征新多糖的基础生物医学科学（或 聚糖）代谢酶和多糖利用位点（普尔斯，具有已知碳水化合物的基因簇 底物），和（ii）新兴的个性化营养实践（例如，使用肠线 微生物组测序以推断一个人是否对某些膳食聚糖或益生元有反应）。 在过去的两年中，我们开发了dbCAN 3（R 01的Aim 1）和dbCAN-seq（R 01的Aim 3）， 服务器和一个在线数据库，允许用户提交任何微生物组的基因组数据， CAZyme、CGC和聚糖底物注释。这两个网站现在都托管在我们实验室的独立 桌面服务器（一台使用了6年的电脑，16核/32线程CPU），这不是一个安全和持久的 解决方案，无法满足用户不断增长的需求，他们经常向我们的服务器提交作业。为 例如，我们流行的dbCAN 2 Web服务器（2012年开始的dbCAN第二版）处理了 到2022年，35，000个用户提交的工作都是通过这台台式计算机提交的。 因此，存在的挑战/风险可能会破坏我们向数万人提供的受欢迎的服务 世界各地的微生物组用户，并要求额外的支持，以探索移动dbCAN 3 云计算平台，例如，Amazon Web Services（AWS）.这些挑战包括：（一）我国的 桌面服务器不再能够满足不断增长的职位提交，（ii）2017年建造的服务器 已经过了保修期，（iii）服务器经常被大学IT服务部门报告 由于其旧的操作系统和软件系统，存在许多安全漏洞。 因此，这项补助金建议的主要目的是探索和测试 Amazon Web Services（AWS）支持我们R 01的CAZyme生物信息学工具开发目标 父项目。在这个为期一年的项目中，我们的目标是通过以下方式在AWS上测试dbCAN 3网站的部署： 利用AWS Web托管服务和AWS Batch进行自动工作负载分配，以及 在计算效率方面与两个本地解决方案进行比较。 为了实现这些目标，我们组建了一个多学科的研究团队，包括三个教师，一个 计算机专家和一名研究生。我们拥有生物信息学、云计算等所有必要的专业知识 计算和高性能计算。这一云探索项目的成功完成， 使用AWS进行R 01 CAZyme生物信息学工具开发，显著增加了我们的知识。

PROJECT SUMMARY Title: Exploration of cloud computing for CAZyme research Our R01 parent project (R01GM140370) intends to develop four bioinformatics tools for automated annotation of CAZymes (Carbohydrate Active Enzymes) and CAZyme Gene Clusters (CGCs) in human gut microbiome. These automated tools will enhance: (i) the basic biomedical science to characterize new polysaccharide (or glycan) metabolic enzymes and polysaccharide utilization loci (PULs, gene clusters with known carbohydrate substrates) in the human gut microbiome, and (ii) the emerging personalized nutrition practice (e.g., using gut microbiome sequencing to infer if a person is a responder to certain dietary glycans or prebiotics). In the past two years, we have developed dbCAN3 (Aim 1 of R01) and dbCAN-seq (Aim 3 of R01), one web server and one online database, to allow users submit their genomic data of any microbiomes for automated CAZyme, CGC, and glycan substrate annotation. Both websites are now hosted on our lab’s standalone desktop server (a six-year-old computer with 16-core/32-thread CPU), which is not a secure and sustained solution and cannot meet the increasing demand from users who routinely submit jobs to our servers. For example, our popular dbCAN2 web server (the second version of dbCAN that started in 2012) processed over 35,000 user submitted jobs in 2022 all by this desktop computer. Therefore, challenges/risks exist that may disrupt the popular service we provide to tens of thousands of microbiome users all over the world and additional support is requested to explore moving dbCAN3 to a cloud computing platform, e.g., Amazon Web Services (AWS). These challenges include: (i) our local desktop server is no longer able to meet the continuously growing job submissions, (ii) the server built in 2017 is already out of warranty, (iii) the server have been frequently reported by the University IT service department to have numerous security vulnerabilities due to its old operating system and software system. Therefore, the major goal of this supplement grant proposal is to explore and test the application of Amazon Web Services (AWS) to support the CAZyme bioinformatics tool development objective of our R01 parent project. In this one-year project, we aim to test the deployment of our dbCAN3 website on AWS by taking advantage of AWS web hosting service and AWS Batch for automatic workload distribution, and compare with two on-prem solutions in terms of their computational efficiency. To achieve these goals, we have assembled a multi-disciplinary research team including three faculty, one computer specialist, and one graduate students. We have all necessary expertise in bioinformatics, cloud computing, and high-performance computing. The successful completion of this cloud exploration project will significantly increase our knowledge using AWS for our R01 CAZyme bioinformatics tool development.