Introducing the LASSO graph for compound data set representation and structure-activity relationship analysis

Journal of Medicinal Chemistry
Disha Gupta-OstermannJürgen Bajorath

Abstract

A graphical method is introduced for compound data mining and structure-activity relationship (SAR) data analysis that is based upon a canonical structural organization scheme and captures a compound-scaffold-skeleton hierarchy. The graph representation has a constant layout, integrates compound activity data, and provides direct access to SAR information. Characteristic SAR patterns that emerge from the graph are easily identified. The molecular hierarchy enables "forward-backward" analysis of compound data and reveals both global and local SAR patterns. For example, in heterogeneous data sets, compound series are immediately identified that convey interpretable SAR information in isolation or in the structural context of related series, which often define SAR pathways through data sets.

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Citations

Aug 27, 2013·Journal of Computer-aided Molecular Design·Disha Gupta-OstermannJürgen Bajorath
Mar 7, 2014·Journal of Chemical Information and Modeling·Disha Gupta-OstermannJürgen Bajorath
Feb 4, 2016·Journal of Medicinal Chemistry·Ye HuJürgen Bajorath
Dec 1, 2013·Molecular Informatics·Karsten KleinTill Schäfer
Feb 1, 2015·Molecular Informatics·Disha Gupta-OstermannJürgen Bajorath
May 23, 2014·Journal of Chemical Information and Modeling·Sabrina Wollenhaupt, Knut Baumann
Apr 17, 2018·Expert Opinion on Drug Discovery·Martin Vogt

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