An Integrated Data Management Framework for Drug Discovery – From Data Capturing to Decision Support

Author(s): Walter Cedeno, Simson Alex, Edward P. Jaeger, Dimitris K. Agrafiotis, Victor S. Lobanov.

Journal Name: Current Topics in Medicinal Chemistry

Volume 12 , Issue 11 , 2012

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Abstract:

Drug discovery is a highly complex process requiring scientists from wide-ranging disciplines to work together in a well-coordinated and streamlined fashion. While the process can be compartmentalized into well-defined functional domains, the success of the entire enterprise rests on the ability to exchange data conveniently between these domains, and integrate it in meaningful ways to support the design, execution and interpretation of experiments aimed at optimizing the efficacy and safety of new drugs. This, in turn, requires information management systems that can support many different types of scientific technologies generating data of imposing complexity, diversity and volume. Here, we describe the key components of our Advanced Biological and Chemical Discovery (ABCD), a software platform designed at Johnson & Johnson to bring coherence in the way discovery data is collected, annotated, organized, integrated, mined and visualized. Unlike the Gordian knot of one-off solutions built to serve a single purpose for a single set of users that one typically encounters in the pharmaceutical industry, we sought to develop a framework that could be extended and leveraged across different application domains, and offer a consistent user experience marked by superior performance and usability. In this work, several major components of ABCD are highlighted, ranging from operational subsystems for managing reagents, reactions, compounds, and assays, to advanced data mining and visualization tools for SAR analysis and interpretation. All these capabilities are delivered through a common application front-end called Third Dimension Explorer (3DX), a modular, multifunctional and extensible platform designed to be the “Swiss-army knife” of the discovery scientist.

Keywords: Informatics, drug discovery, data mining, data visualization, data warehouse, software platform, reagent management, drugs, compound management, assay management, data analysis, advanced Biological and Chemical Discovery (ABCD), “Swiss-army knife”, drug discovery

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Article Details

VOLUME: 12
ISSUE: 11
Year: 2012
Page: [1237 - 1242]
Pages: 6
DOI: 10.2174/156802612800672862

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