Data Infrastructure Core

数据基础设施核心

• 批准号: 10513870
• 负责人: John Damon Chodera
• 金额: $ 381.21万
• 依托单位: SLOAN-KETTERING INST CAN RESEARCH
• 依托单位国家: 美国
• 财政年份: 2022
• 资助国家: 美国
• 起止时间: 2022-05-16 至 2025-04-30
• 项目状态: 未结题
• 来源: https://reporter.nih.gov/project-details/10513870
• 关键词: Structure; data infrastructure

A unique commonality among the diverse Projects and Cores of this Center is the need for rigorous and reproducible data. While the successful discovery of novel antivirals is inherently multidisciplinary, data must be generated, collected, annotated, and acted upon at each step of the process by biologists and chemists from target validation to late-stage lead optimization. The goal of this Core is to create a next-generation data infrastructure that allows for the efficient undertaking of these data tasks, as well as the dissemination of opendata to the larger scientific community. Innovative software will build on initial architecture developed for the open-science COVID Moonshot initiative for rapid antiviral discovery, which led to novel inhibitors of the SARSCoV- 2 Main Protease, while also supporting hundreds of projects across the globe through open-data practices. Early end-to-end collection of data and tracking of drug discovery project progression, will enable accelerated internal development, in addition to sources of data crucial for development of the global antiviral pipeline. All internal results, as well as compound logistics and prioritization, will be tracked and made available, thus providing the high quality data for machine learning models to augment rapid development, and for the computational community to build on. Data workflows and processes in addition to data and metadata ranging from target validation to preclinical development will ultimately be shared to the global community, spurring rapid global progress in antiviral discovery.

该中心的各种项目和核心之间的独特共同点是需要严格的和 可再现数据。尽管成功发现新型抗病毒药是固有的多学科，但数据必须是 生物学家和化学家在过程的每个步骤中生成，收集，注释和行动 目标验证对后期铅优化。该核心的目的是创建下一代数据 基础架构允许有效地进行这些数据任务以及Opendata的传播 给更大的科学界。创新软件将基于为 开放科学的covid Moonshot倡议是快速抗病毒发现的倡议，这导致了Sarscov-的新型抑制剂 2主要蛋白酶，同时还通过开放式DATA实践来支持全球数百个项目。 数据的早期端到端收集数据和药物发现项目进展的跟踪，将使加速 内部开发，除了数据的来源，对于全球抗病毒管道的发展至关重要。全部 内部结果以及复合物流和优先次序将被跟踪并提供 为机器学习模型提供高质量的数据，以增强快速发展 计算社区要建立。数据工作流程和流程除了数据和元数据范围 从目标验证到临床前开发，最终将与全球社区共享，促进迅速 抗病毒发现的全球进步。