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.
Top- Kriege, Nils M.
- Mutzel, Petra
- Klein, Karsten
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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