Next Article Table of Contents

Perspective

Recent Advances in Chemoinformatics

Dimitris K. Agrafiotis,*^† Deepak Bandyopadhyay,^† Jörg 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

J. Chem. Inf. Model., 2007, 47 (4), pp 1279–1293

DOI: 10.1021/ci700059g

Publication Date (Web): May 19, 2007

Corresponding author phone: (610)458-6045; fax: (610)458-8249; e-mail: dagrafio@prdus.jnj.com.

†

Johnson & Johnson Pharmaceutical Research & Development, L.L.C.

‡

Tibotec BVBA.

Abstract

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.

View: Full Text HTML | Hi-Res PDF

Tools

SciFinder Links

Get Reference Detail

Accession Codes

PDB: 1D3G

History

Published In Issue July 23, 2007
Received February 12, 2007

Recommend & Share

Related Content

Basic Overview of ChemoinformaticsJournal of Chemical Information and Modeling
- Basic Overview of Chemoinformatics
  Thomas Engel
  Journal of Chemical Information and Modeling 2006 46 (6), pp 2267–2277
  Abstract: There is no particular point in time that determines when chemoinformatics was founded or established. It slowly evolved from several, often quite humble beginnings. Scientists in various fields of chemistry struggled with the development of computer ...
  Abstract | Full Text HTML | Hi-Res PDF
Chemoinformatics: Past, Present, and Future^†Journal of Chemical Information and Modeling
- Chemoinformatics: Past, Present, and Future^†
  William Lingran Chen
  Journal of Chemical Information and Modeling 2006 46 (6), pp 2230–2255
  Abstract: The history of chemoinformatics is reviewed in a decade-by-decade manner from the 1940s to the present. The focus is placed on four traditional research areas: chemical database systems, computer-assisted structure elucidation systems, computer-assisted ...
  Abstract | Full Text HTML | Hi-Res PDF
Data Management System for Distributed Virtual ScreeningJournal of Chemical Information and Modeling
- Data Management System for Distributed Virtual Screening
  Ting Zhou and Amedeo Caflisch
  Journal of Chemical Information and Modeling 2009 49 (1), pp 145–152
  Abstract: High throughput docking (HTD) using high performance computing platforms is a multidisciplinary challenge. To handle HTD data effectively and efficiently, we have developed a distributed virtual screening data management system (DVSDMS) in which the data ...
  Abstract | Full Text HTML | PDF w/ Links | Hi-Res PDF

Perspective

Recent Advances in Chemoinformatics