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Introducing a new category of activity cliffs combining different compound similarity criteria

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Abstract

Activity cliffs (ACs) are pairs of structurally similar or analogous active compounds with large differences in potency against the same target. For identifying and analyzing ACs, similarity and potency difference criteria must be determined and consistently applied. This can be done in various ways, leading to different types of ACs. In this work, we introduce a new category of ACs by combining different similarity criteria, including the formation of matched molecular pairs and structural isomer relationships. A systematic computational search identified such ACs in compounds with activity against a variety of targets. In addition to other ACs exclusively formed by structural isomers, the newly introduced category of ACs is rich in structure–activity relationship (SAR) information, straightforward to interpret from a chemical perspective, and further extends the current spectrum of ACs.

Graphical abstract: Introducing a new category of activity cliffs combining different compound similarity criteria

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Article information


Submitted
27 Sep 2019
Accepted
21 Dec 2019
First published
07 Jan 2020

RSC Med. Chem., 2020, Advance Article
Article type
Research Article

Introducing a new category of activity cliffs combining different compound similarity criteria

H. Hu and J. Bajorath, RSC Med. Chem., 2020, Advance Article , DOI: 10.1039/C9MD00463G

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