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Updated: Apr 21, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
AnalogExplorer: a new method for graphical analysis of analog series and associated structure-activity relationship
Bijun Zhang1, Ye Hu, Jürgen Bajorath
1Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität , Dahlmannstrasse 2, D-53113 Bonn, Germany.
Abstract:
In recent years, several attempts have been made to develop graphical methods for the analysis of structure-activity relationships (SARs) in increasingly large and heterogeneous compound data sets. Among others, these approaches include extensions of conventional R-group tables and graph representations for the analysis of active analogs. Herein, we introduce AnalogExplorer as a new method for the graphical exploration of analog series. AnalogExplorer consists of three graphical components and is methodologically distinct from previous SAR visualization techniques. It is designed to deconvolute large series of analogs and systematically analyze and compare analog series contained in structurally heterogeneous data sets. In addition, analog subsets forming activity cliffs and R-groups responsible for cliff formation are easily identified in AnalogExplorer graphs. The design of AnalogExplorer is described in detail, and exemplary applications are discussed. In addition, the implementation of AnalogExplorer is made freely available.
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