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| About Dimitris Agrafiotis |
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Dimitris K. Agrafiotis is Vice President of Informatics at Johnson & Johnson Pharmaceutical Research & Development. He also serves as Adjunct Professor of Informatics at the Indiana University School of Informatics.
He received his B.S. in chemistry from the University of Patras, Greece, in 1985, and Ph.D. in theoretical organic chemistry from Imperial College, University of London, in 1988, under the directions of Prof. H. Rzepa. Following post-doctoral training with Prof. A. Streitwieser at the University of California, Berkeley, and Nobel laureate Prof. E. J. Corey at Harvard University, he joined Parke-Davis Pharmaceutical Research (now Pfizer) as a Senior Scientist in the Computer-Aided Drug Design group. In 1994, he moved to 3-Dimensional Pharmaceuticals where he focused on the development of intelligent computational tools for combinatorial chemistry and structure-based drug design, serving as Executive Director of Informatics. Following the acquisition of 3DP by Johnson & Johnson PRD in 2003, he was appointed Senior Research Fellow and Team Leader of the Molecular Design and Informatics group at the US Research & Early Development site, and directed the development of ABCD, a new global informatics platform for J&J PRD. In his current role, he oversees all information management systems for research & early development worldwide, and is responsible for setting global information technology strategy and architecture for J&J pharmaceutical R&D.
His research interests span many areas of computational chemistry and biology, including computer-assisted drug design, combinatorial chemistry and organic synthesis, molecular diversity, QSAR, artificial intelligence, and software engineering. He is the author of more than 65 scientific publications and book chapters, and is a co-inventor of 3DP's proprietary DirectedDiversity® technology. He has been a fellow of the Alexander Onassis Foundation, and serves on the Board of the International QSAR & Modelling Society, the Board of Trustees of the Chemical Structure Association Trust, the Editorial Boards of the Journal of Molecular Graphics and Modelling, Chemical Biology & Drug Design, and Cheminformatics, and the Scientific Advisory Boards of the NIH Exploratory Centers for Chemoinformatics Research at Indiana University, University of North Carolina, and Rensselaer Polytechnic Institute.
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The ABCD Reaction Management System: Towards a Fully Integrated Discovery Enterprise
Dimitris K. Agrafiotis, Vice President of Informatics, Johnson & Johnson Pharmaceutical Research & Development, LLC
Recently, we introduced 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 provide scientists with tools that allow them to make informed, data-driven decisions. The first phase of ABCD focused on decision support (data warehousing, retrieval, analysis and visualization) and met with great success, becoming an indispensable tool for more than 1,100 users across all J&JPRD research sites. Having proven the quality, scalability and elegance of the underlying technology, the ABCD project has now entered its second phase, which is the reengineering of the transactional layer. An important component of that layer is a reaction management system (RMS) for tracking chemical synthesis experiments. Using the ABCD technology as a foundation and agile software development as a paradigm, we have been able to build and deploy a fully functional solution in ~6 months. The system supports many advanced features, including stoicheiometric calculations, integrated access to chemical inventories, and automatic registration of intermediates and products in the corporate chemical registration system. One of the distinguishing features of the new system is the use of the same application front-end that was developed for data mining and visualization. This application, known as Third Dimension Explorer or 3DX, was designed to be a “Swiss-army knife”, aimed at bringing coherence not only in the way discovery data is stored, but also in the way it is processed, uploaded, retrieved, analyzed, and reported. The ABCD RMS, implemented in the form of custom 3DX plugins, exemplifies the application’s highly modular, flexible and extensible architecture. Because it was developed entirely in-house with a clear understanding of the key business processes and integration points as well as the active involvement of the end users in its design, the ABCD RMS was immediately embraced by our user community.
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