Advanced Biological and Chemical Discovery (ABCD):  Centralizing Discovery Knowledge in an Inherently Decentralized World

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.

How can we enable drug discovery informatics for personalized healthcare?

“…Although many approaches have been tried, most of them lack documented success stories in the larger picture despite small, important successes [22][23][24]. Interestingly, even within companies, consensus is missing on what strategy is the most promising to succeed in this crucial area of knowledge access.…”

MATEO: A software package for the molecular design of energetic materials

“…Some of them can predict not only properties of gas phase compounds, but also some aspects of materials made from these compounds [10][11][12]. Integrated software packages allow theoretical predictions to be directly compared with values from a database [13]. Nevertheless, despite friendly interfaces, running these programs usually requires some knowledge of the underlying models from the user, in order to select suitable options (e.g.…”

An informatic pipeline for managing high-throughput screening experiments and analyzing data from stereochemically diverse libraries

“…Since HTS has largely remained an industrial activity, pharmaceutical companies have successfully developed informatics frameworks to capture and query huge amounts of disparate types of data. Some examples of these informatics platforms include the ABCD model used by Johnson & Johnson and the OSIRIS system developed by Actelion [3, 4]. However, most of these tools are custom-developed in pharmaceutical companies and are not available for broader use in the open scientific community.…”