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活性悬崖研究进展

Advances in Activity Cliff Research.

作者信息

Dimova Dilyana, Bajorath Jürgen

机构信息

Department of Life Science Informatics, Bonn-Aachen International Center for Information Technology, Rheinische Friedrich-Wilhelms-Universität Bonn, Dahlmannstr. 2, D-53113 Bonn (Germany), Tel: +49-228-2699-306, Fax: +49-228-2699-341.

出版信息

Mol Inform. 2016 May;35(5):181-91. doi: 10.1002/minf.201600023. Epub 2016 Mar 30.

Abstract

Activity cliffs, i.e. similar compounds with large potency differences, are of interest from a chemical and informatics viewpoint; as a source of structure-activity relationship information, for compound optimization, and activity prediction. Herein, recent highlights of activity cliff research are discussed including studies that have further extended our understanding of activity cliffs, yielded unprecedented insights, or paved the way for practical applications.

摘要

活性断崖,即具有巨大效价差异的类似化合物,从化学和信息学角度来看备受关注;作为构效关系信息的来源,用于化合物优化和活性预测。本文讨论了活性断崖研究的最新亮点,包括那些进一步拓展了我们对活性断崖的理解、产生了前所未有的见解或为实际应用铺平道路的研究。

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