SCAFFOLD HUNTER - Visual Analysis of Chemical Compound Databases

SCAFFOLD HUNTER - Visual Analysis of Chemical Compound Databases

Abstract

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.

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Authors
  • Kriege, Nils M.
  • Mutzel, Petra
  • Klein, Karsten
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Shortfacts
Category
Paper in Conference Proceedings or in Workshop Proceedings (Paper)
Event Title
International Conference on Computer Graphics Theory and Applications (GRAPP)
Divisions
Data Mining and Machine Learning
Event Location
Rome, Italy
Event Type
Conference
Event Dates
24.-26.02.2012
Series Name
Proceedings of the International Conference on Computer Graphics Theory and Applications and International Conference on Information Visualization Theory and Applications
ISSN/ISBN
978-989-8565-02-0
Publisher
SciTePress - Science and and Technology Publications
Page Range
pp. 626-635
Date
22 February 2012
Official URL
https://doi.org/10.5220%2F0003836806260635
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