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

点击翻译按钮获取中文摘要

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).