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.

Keywords: Bioactive compounds; X-ray structures; activity cliffs; data mining; informatics; molecular similarity; potency; structure-activity relationships; visualization.