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PERSPECTIVE Recent Advances in Chemoinformatics

Recent Advances in Chemoinformatics
Dimitris K. Agrafiotis,*, Deepak Bandyopadhyay, Jo¨rg K. Wegner, and Herman van Vlijmen
Johnson & Johnson Pharmaceutical Research & Development, L.L.C., 665 Stockton Drive, Exton,
Pennsylvania 19341, and Tibotec BVBA, Gen De Wittelaan L 11B 3, 2800 Mechelen, Belgium
Received February 12, 2007
Chemoinformatics is a large scientific discipline that deals with the storage, organization, management,
retrieval, analysis, dissemination, visualization, and use of chemical information. Chemoinformatics techniques
are used extensively in drug discovery and development. Although many consider it a mature field, the
advent of high-throughput experimental techniques and the need to analyze very large data sets have brought
new life and challenges to it. Here, we review a selection of papers published in 2006 that caught our
attention with regard to the novelty of the methodology that was presented. The field is seeing significant
growth, which will be further catalyzed by the widespread availability of public databases to support the
development and validation of new approaches.
Chemoinformatics is a vast discipline, standing on the
interface between chemistry, biology, and computer science.
Despite being perceived by many as a mature field, it has
seen considerable growth in 2006. This growth is evidenced
by the fact that significant advances are no longer found in


Source: Agrafiotis, Dimitris K. - Molecular Design and Informatics Group, Johnson & Johnson Pharmaceutical Research and Development


Collections: Chemistry; Computer Technologies and Information Sciences