title: Advances in Activity Cliff Research.
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.
authors: 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.
authors: Dilyana
authors: D
authors: Dimova
authors: 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. bajorath@bit.uni-bonn.de.
authors: Jürgen
authors: J
authors: Bajorath
mesh_terms: D015195:Drug Design; D048088:Informatics; D051188:Knowledge Bases; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D013329:Structure-Activity Relationship
keywords: Bioactive compounds; X-ray structures; activity cliffs; data mining; informatics; molecular similarity; potency; structure-activity relationships; visualization