Journal
MOLECULAR INFORMATICS
Volume 35, Issue 5, Pages 181-191Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/minf.201600023
Keywords
Bioactive compounds; molecular similarity; potency; activity cliffs; X-ray structures; structure-activity relationships; data mining; informatics; visualization
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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.
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