I-Corps: Enterprise Rosetta Protein Modelling and Design Software on the Cloud

I-Corps：云端企业 Rosetta 蛋白质建模和设计软件

• 批准号: 1507114
• 负责人: David Baker
• 金额: $ 5万
• 依托单位: University of Washington
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-12-15 至 2015-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1507114&HistoricalAwards=false
• 关键词: Corps; Enterprise; Rosetta; Protein; Modelling

Rosetta is the best-overall-performance molecular modeling and design software toolkit, and is best-in-class both for predicting new protein structures and for designing new proteins for industrial and medical applications. Rosetta is currently licensed to enterprise and has gained some traction, but the top 3 identified pain points are: Difficult to use, offers almost no user support and requires immense amounts of computational resources. This project aims to build an enterprise version of the Rosetta molecular modeling and design software package, and will accelerate the development of small-molecule and biological drugs in Pharma and Biotech firms, and allow for the creation of entirely new biological drugs, diagnostics, and biological tools at those firms through computational protein design.This proposal will solve these problems with a clean 3D Graphical User Interface (GUI), workflow pipelining, and a cloud compute engine. The proposed software, Cyrus, is a wrapper around Rosetta. It provides a GUI front-end, automation of standard user procedures and compute on the cloud. The GUI is all-new, and will be built inside a web browser for maximum compatibility and ease of interface with the cloud. Automation and standardization of procedures consists of benchmarking and scripting of existing protocols to remove human interaction steps, and incorporate expert know-how. The cloud Implementation of Cyrus will be built from scratch using cutting edge open source tools such as Redis and OpenStack to provide power (1000?s of CPUs) and ease of use (graphic interface with cloud resources for the end user).

Rosetta是最好的整体性能的分子建模和设计软件工具包，是同类最好的预测新的蛋白质结构和设计新的蛋白质的工业和医疗应用。Rosetta目前已被授权给企业，并获得了一些牵引力，但确定的三大痛点是：难以使用，几乎没有用户支持，需要大量的计算资源。该项目旨在构建Rosetta分子建模和设计软件包的企业版，并将加速制药和生物技术公司的小分子和生物药物的开发，并允许这些公司通过计算蛋白质设计创造全新的生物药物，诊断和生物工具。该提案将通过清晰的3D图形用户界面（GUI）解决这些问题，工作流流水线和云计算引擎。 拟议中的软件Cyrus是Rosetta的包装器。它提供了一个GUI前端，标准用户程序的自动化和云计算。GUI是全新的，将内置在Web浏览器中，以实现最大的兼容性和与云的轻松接口。程序的自动化和标准化包括现有协议的基准测试和脚本，以消除人为交互步骤，并结合专家的专业知识。Cyrus的云实现将使用Redis和OpenStack等尖端开源工具从头开始构建，以提供强大的功能（1000？的CPU）和易用性（为最终用户提供带有云资源的图形界面）。