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

  • Cedeno W
  • Alex S
  • P. Jaeger E
 et al. 
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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
lever-aged 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.

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  • Walter Cedeno

  • Simson Alex

  • Edward P. Jaeger

  • Dimitris K. Agrafiotis

  • Victor S. Lobanov

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