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化学信息学的最新进展。

Recent advances in chemoinformatics.

作者信息

Agrafiotis Dimitris K, Bandyopadhyay Deepak, Wegner Jörg K, Vlijmen Herman van

机构信息

Johnson & Johnson Pharmaceutical Research and Development, L.L.C., Exton, Pennsylvania 19341, USA.

出版信息

J Chem Inf Model. 2007 Jul-Aug;47(4):1279-93. doi: 10.1021/ci700059g. Epub 2007 May 19.

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.

摘要

化学信息学是一门庞大的科学学科,涉及化学信息的存储、组织、管理、检索、分析、传播、可视化及应用。化学信息学技术在药物发现与开发中得到广泛应用。尽管许多人认为它是一个成熟的领域,但高通量实验技术的出现以及分析超大型数据集的需求为其带来了新的活力与挑战。在此,我们回顾了2006年发表的一系列论文,这些论文因其所展示方法的新颖性而引起了我们的关注。该领域正在显著发展,公共数据库的广泛可用性将进一步推动这一发展,以支持新方法的开发与验证。

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