Issue 5, 2010

Global assessment of scaffold hopping potential for current pharmaceutical targets

Abstract

Scaffold hopping is an intensely investigated topic, both in the context of computational method evaluation and practical compound screening applications. Scaffold hopping refers to the identification of different compound classes having similar biological activity and is typically explored on a case-by-case basis. However, how frequently scaffold hops occur across different targets is presently not well understood. We have investigated global scaffold hopping potential by systematically analyzing topologically distinct scaffolds in currently available bioactive compounds with defined target and activity annotations. The analysis reveals that for the majority of target proteins, active compounds representing between five and 49 topologically distinct scaffolds are available. Moreover, for 70 targets, between 50 and more than 300 distinct scaffolds are found. Thus, scaffold hops occur with rather high frequency among active compounds.

Graphical abstract: Global assessment of scaffold hopping potential for current pharmaceutical targets

Article information

Article type
Concise Article
Submitted
09 Sep 2010
Accepted
22 Sep 2010
First published
13 Oct 2010

Med. Chem. Commun., 2010,1, 339-344

Global assessment of scaffold hopping potential for current pharmaceutical targets

Y. Hu and J. Bajorath, Med. Chem. Commun., 2010, 1, 339 DOI: 10.1039/C0MD00156B

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