Computational method for the identification of third generation activity cliffs

Computational method for the identification of third generation activity cliffs

In medicinal chemistry and chemoinformatics, activity cliffs (ACs) are defined as pairs of structurally similar compounds that are active against the same target but have a large difference in potency. Accordingly, ACs are rich in structure-activity relationship (SAR) information, which rationalizes...

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Bibliographic Details
Main Authors: Dagmar Stumpfe, Huabin Hu, Jürgen Bajorath
Format: Article
Language:English
Published: Elsevier 2020-01-01
Series:MethodsX
Subjects:
Compound structure and activity data
Computational analysis
Molecular similarity
Analog pairs
Potency value distributions
Potency differences
Online Access:http://www.sciencedirect.com/science/article/pii/S2215016120300133

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http://www.sciencedirect.com/science/article/pii/S2215016120300133

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