title: Visual Analysis of Biological Activity Data with Scaffold Hunter.
abstract: The growing interest in chemogenomics approaches over the last years has led to an increasing amount of data regarding chemical and the corresponding biological activity space. The resulting data, collected in either in-house or public databases, need to be analyzed efficiently to speed-up the increasingly difficult task of drug discovery. Unfortunately, the discovery of new chemical entities or new targets for known drugs ('drug repurposing') is not suitable to a fully automated analysis or a simple drill down process. Visual interactive interfaces that allow to explore chemical space in a systematic manner and facilitate analytical reasoning can help to overcome these problems. Scaffold Hunter is a tool for the visual analysis of chemical compound databases that provides integrated visualization and analysis of biological activity data and fosters the interactive exploration of data imported from a variety of sources. We describe the features and illustrate the use by means of an exemplary analysis workflow.
authors.affiliation: School of Information Technologies, The University of Sydney, Sydney, Australia.
authors.forename: Karsten
authors.initials: K
authors.lastname: Klein
authors.affiliation: Department of Chemistry and Chemical Biology, Technische Universität Dortmund, Dortmund, Germany.
authors.forename: Oliver
authors.initials: O
authors.lastname: Koch
authors.affiliation: Department of Computer Science, Technische Universität Dortmund, Dortmund, Germany. nils.kriege@tu-dortmund.de.
authors.forename: Nils
authors.initials: N
authors.lastname: Kriege
authors.affiliation: Department of Computer Science, Technische Universität Dortmund, Dortmund, Germany.
authors.forename: Petra
authors.initials: P
authors.lastname: Mutzel
authors.affiliation: Department of Computer Science, Technische Universität Dortmund, Dortmund, Germany.
authors.forename: Till
authors.initials: T
authors.lastname: Schäfer
keywords: Chemogenomic data; Interactive exploration; Scaffold tree; Visual analytics