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化学生信学:领域透视及方法开发的当前趋势。

Chemoinformatics: a view of the field and current trends in method development.

机构信息

Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany.

出版信息

Bioorg Med Chem. 2012 Sep 15;20(18):5317-23. doi: 10.1016/j.bmc.2012.03.030. Epub 2012 Mar 23.

Abstract

The chemoinformatics field continues to evolve at the interface between computer science and chemistry. Chemical information and computational approaches in pharmaceutical research are major focal points of chemoinformatics. However, the boundaries of this discipline are rather fluid and the chemoinformatics spectrum is difficult to delineate. The field is in flux, which also provides opportunities for further developments. As a lead-in to the Chemoinformatics Symposium-in-Print, we present a brief view of this discipline (with a little anecdotal touch), highlight current trends in method development, and discuss a number of representative examples.

摘要

化学生信领域在计算机科学和化学的交叉点上不断发展。药物研究中的化学信息和计算方法是化学生信的主要焦点。然而,这个学科的边界相当模糊,化学生信的范围难以划定。该领域正在发生变化,这也为进一步发展提供了机会。作为印刷版化学生信研讨会的先导,我们简要介绍了这一学科(略带一点轶事),强调了方法开发的当前趋势,并讨论了一些有代表性的例子。

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