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Authors: Karsten Klein ; Nils Kriege and Petra Mutzel

Affiliation: Technische Universität Dortmund, Germany

ISBN: 978-989-8565-02-0

Keyword(s): Scaffold Tree, Chemical Space, Chemical Compound Data, Integrative Visualization, Interactive Exploration.

Related Ontology Subjects/Areas/Topics: Abstract Data Visualization ; Computer Vision, Visualization and Computer Graphics ; Databases and Visualization, Visual Data Mining ; General Data Visualization ; Graph Visualization ; Visual Data Analysis and Knowledge Discovery ; Visual Representation and Interaction ; Visualization Applications

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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Paper citation in several formats:
Klein K., Kriege N. and Mutzel P. (2012). SCAFFOLD HUNTER - Visual Analysis of Chemical Compound Databases.In Proceedings of the International Conference on Computer Graphics Theory and Applications and International Conference on Information Visualization Theory and Applications - Volume 1: IVAPP, (VISIGRAPP 2012) ISBN 978-989-8565-02-0, pages 626-635. DOI: 10.5220/0003836806260635

@conference{ivapp12,
author={Karsten Klein and Nils Kriege and Petra Mutzel},
title={SCAFFOLD HUNTER - Visual Analysis of Chemical Compound Databases},
booktitle={Proceedings of the International Conference on Computer Graphics Theory and Applications and International Conference on Information Visualization Theory and Applications - Volume 1: IVAPP, (VISIGRAPP 2012)},
year={2012},
pages={626-635},
publisher={SciTePress},
organization={INSTICC},
doi={10.5220/0003836806260635},
isbn={978-989-8565-02-0},
}

TY - CONF

JO - Proceedings of the International Conference on Computer Graphics Theory and Applications and International Conference on Information Visualization Theory and Applications - Volume 1: IVAPP, (VISIGRAPP 2012)
TI - SCAFFOLD HUNTER - Visual Analysis of Chemical Compound Databases
SN - 978-989-8565-02-0
AU - Klein K.
AU - Kriege N.
AU - Mutzel P.
PY - 2012
SP - 626
EP - 635
DO - 10.5220/0003836806260635

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