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Scaffold Hunter: Facilitating Drug Discovery by Visual Analysis of Chemical Space

  • Karsten Klein
  • Nils Kriege
  • Petra Mutzel
Part of the Communications in Computer and Information Science book series (CCIS, volume 359)

Abstract

The search for a new drug to cure a particular disease involves to find a chemical compound that influences a corresponding biological process, e.g., by inhibiting or activating an involved biological target molecule. A potential drug candidate however does not only need to show a sufficient amount of biological activity, but also needs to adhere to additional rules that define the basic limits of druglikeness, including for example restrictions regarding solubility and molecular weight. The sheer size of the search space, i.e., the chemical space that contains the available compounds, the large number of potentially relevant data annotations per compound, the incomplete knowledge on those properties, and the complex relation between the molecular properties and the actual effects in a living organism, complicate the search and may turn the discovery process into a tedious challenge. We describe Scaffold Hunter, an interactive software tool for the exploration and analysis of chemical compound databases. Scaffold Hunter allows to explore the chemical space spanned by a compound database, fosters intuitive recognition of complex structural and bioactivity relationships, and helps to identify interesting compound classes with a desired bioactivity. Thus, the tool supports chemists during the complex and time-consuming drug discovery process to gain additional knowledge and to focus on regions of interest, facilitating the search for promising drug candidates.

Keywords

Scaffold tree Chemical space Chemical compound data Integrative visualization Interactive exploration 

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Copyright information

© Springer-Verlag Berlin Heidelberg 2013

Authors and Affiliations

  • Karsten Klein
    • 1
  • Nils Kriege
    • 2
  • Petra Mutzel
    • 2
  1. 1.School of Information TechnologiesThe University of SydneyAustralia
  2. 2.Department of Computer ScienceTechnische Universität DortmundGermany

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