Authors:
Karsten Klein
;
Nils Kriege
and
Petra Mutzel
Affiliation:
Technische Universität Dortmund, Germany
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.