title: HiTSEE KNIME: a visualization tool for hit selection and analysis in high-throughput screening experiments for the KNIME platform.
abstract: We present HiTSEE (High-Throughput Screening Exploration Environment), a visualization tool for the analysis of large chemical screens used to examine biochemical processes. The tool supports the investigation of structure-activity relationships (SAR analysis) and, through a flexible interaction mechanism, the navigation of large chemical spaces. Our approach is based on the projection of one or a few molecules of interest and the expansion around their neighborhood and allows for the exploration of large chemical libraries without the need to create an all encompassing overview of the whole library. We describe the requirements we collected during our collaboration with biologists and chemists, the design rationale behind the tool, and two case studies on different datasets. The described integration (HiTSEE KNIME) into the KNIME platform allows additional flexibility in adopting our approach to a wide range of different biochemical problems and enables other research groups to use HiTSEE.
authors.affiliation: Department of Computer Science, Konstanz University, Universitätsstrasse 10, Konstanz, Germany. hendrik@strobelt.com
authors.forename: Hendrik
authors.initials: H
authors.lastname: Strobelt
authors.forename: Enrico
authors.initials: E
authors.lastname: Bertini
authors.forename: Joachim
authors.initials: J
authors.lastname: Braun
authors.forename: Oliver
authors.initials: O
authors.lastname: Deussen
authors.forename: Ulrich
authors.initials: U
authors.lastname: Groth
authors.forename: Thomas U
authors.initials: TU
authors.lastname: Mayer
authors.forename: Dorit
authors.initials: D
authors.lastname: Merhof
mesh_terms: D019380:Anti-HIV Agents / Q000032:analysis; D019295:Computational Biology / Q000295:instrumentation / Q000379:methods*; D006678:HIV / Q000737:chemistry; D057166:High-Throughput Screening Assays; D006801:Humans; D007091:Image Processing, Computer-Assisted; D016547:Kinesins / Q000037:antagonists & inhibitors; D054852:Small Molecule Libraries; D012984:Software; D013329:Structure-Activity Relationship
chemical_list: D019380:Anti-HIV Agents; D054852:Small Molecule Libraries; D016547:Kinesins