Journal of Computer-Aided Molecular Design

, Volume 28, Issue 9, pp 919–926 | Cite as

Design of an activity landscape view taking compound-based feature probabilities into account

  • Bijun Zhang
  • Martin Vogt
  • Jürgen Bajorath


Activity landscapes (ALs) of compound data sets are rationalized as graphical representations that integrate similarity and potency relationships between active compounds. ALs enable the visualization of structure–activity relationship (SAR) information and are thus computational tools of interest for medicinal chemistry. For AL generation, similarity and potency relationships are typically evaluated in a pairwise manner and major AL features are assessed at the level of compound pairs. In this study, we add a conditional probability formalism to AL design that makes it possible to quantify the probability of individual compounds to contribute to characteristic AL features. Making this information graphically accessible in a molecular network-based AL representation is shown to further increase AL information content and helps to quickly focus on SAR-informative compound subsets. This feature probability-based AL variant extends the current spectrum of AL representations for medicinal chemistry applications.


Activity landscape design Molecular networks SAR visualization Landscape features Conditional feature probabilities Per-compound contributions 



The authors thank Dr. Dilyana Dimova for providing activity landscape models using alternative similarity measures and Dr. Ye Hu for help with data sets. B.Z. is supported by the China Scholarship Council.


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Copyright information

© Springer International Publishing Switzerland 2014

Authors and Affiliations

  1. 1.Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal ChemistryRheinische Friedrich-Wilhelms-UniversitätBonnGermany

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