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先进生物与化学发现(ABCD):在本质上分散的世界中集中发现知识。

Advanced biological and chemical discovery (ABCD): centralizing discovery knowledge in an inherently decentralized world.

作者信息

Agrafiotis Dimitris K, Alex Simson, Dai Heng, Derkinderen An, Farnum Michael, Gates Peter, Izrailev Sergei, Jaeger Edward P, Konstant Paul, Leung Albert, Lobanov Victor S, Marichal Patrick, Martin Douglas, Rassokhin Dmitrii N, Shemanarev Maxim, Skalkin Andrew, Stong John, Tabruyn Tom, Vermeiren Marleen, Wan Jackson, Xu Xiang Yang, Yao Xiang

机构信息

Information Technology, Johnson & Johnson Pharmaceutical Research & Development, L.L.C., 665 Stockton Drive, Exton, PA 19341, USA.

出版信息

J Chem Inf Model. 2007 Nov-Dec;47(6):1999-2014. doi: 10.1021/ci700267w. Epub 2007 Nov 1.

DOI:10.1021/ci700267w
PMID:17973472
Abstract

We present ABCD, an integrated drug discovery informatics platform developed at Johnson & Johnson Pharmaceutical Research & Development, L.L.C. ABCD is an attempt to bridge multiple continents, data systems, and cultures using modern information technology and to provide scientists with tools that allow them to analyze multifactorial SAR and make informed, data-driven decisions. The system consists of three major components: (1) a data warehouse, which combines data from multiple chemical and pharmacological transactional databases, designed for supreme query performance; (2) a state-of-the-art application suite, which facilitates data upload, retrieval, mining, and reporting, and (3) a workspace, which facilitates collaboration and data sharing by allowing users to share queries, templates, results, and reports across project teams, campuses, and other organizational units. Chemical intelligence, performance, and analytical sophistication lie at the heart of the new system, which was developed entirely in-house. ABCD is used routinely by more than 1000 scientists around the world and is rapidly expanding into other functional areas within the J&J organization.

摘要

我们展示了ABCD,这是一个由强生制药研发有限责任公司开发的集成药物发现信息学平台。ABCD试图利用现代信息技术跨越多个大陆、数据系统和文化,并为科学家提供工具,使他们能够分析多因素构效关系并做出明智的、基于数据的决策。该系统由三个主要组件组成:(1)一个数据仓库,它结合了来自多个化学和药理学事务数据库的数据,专为卓越的查询性能而设计;(2)一套先进的应用程序套件,它便于数据上传、检索、挖掘和报告,以及(3)一个工作区,它通过允许用户在项目团队、校区和其他组织单位之间共享查询、模板、结果和报告来促进协作和数据共享。化学智能、性能和分析复杂性是这个完全内部开发的新系统的核心。ABCD被全球1000多名科学家日常使用,并正在迅速扩展到强生组织内的其他功能领域。

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Advanced biological and chemical discovery (ABCD): centralizing discovery knowledge in an inherently decentralized world.先进生物与化学发现(ABCD):在本质上分散的世界中集中发现知识。
J Chem Inf Model. 2007 Nov-Dec;47(6):1999-2014. doi: 10.1021/ci700267w. Epub 2007 Nov 1.
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Efficient substructure searching of large chemical libraries: the ABCD chemical cartridge.高效的大型化学文库亚结构搜索:ABCD 化学盒。
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An environment for knowledge discovery in biology.生物学知识发现的环境。
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Project-focused activity and knowledge tracker: a unified data analysis, collaboration, and workflow tool for medicinal chemistry project teams.专注项目的活动和知识追踪器:为药物化学项目团队提供统一的数据分析、协作和工作流程工具。
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