SCAFFOLD HUNTER - Visual Analysis of Chemical Compound Databases

Karsten Klein, Nils Kriege, Petra Mutzel

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 Harvard Style

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


in Bibtex Style

@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},
}


in EndNote Style

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