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HiTSEE KNIME: a visualization tool for hit selection and analysis in high-throughput screening experiments for the
Hendrik Strobelt1, Enrico Bertini, Joachim Braun
1Department of Computer Science, Konstanz University, Universitätsstrasse 10, Konstanz, Germany. hendrik@strobelt.com
BMC Bioinformatics
|May 22, 2012
Summary
We developed HiTSEE, a visualization tool for analyzing large chemical screens and exploring chemical spaces. This approach aids in understanding structure-activity relationships (SAR) without needing a full library overview.
Area of Science:
- Biochemistry
- Cheminformatics
- Computational Biology
Background:
- High-throughput screening (HTS) generates vast chemical datasets.
- Analyzing these large datasets for structure-activity relationships (SAR) is challenging.
- Existing tools may lack flexibility for diverse biochemical investigations.
Purpose of the Study:
- To introduce HiTSEE (High-Throughput Screening Exploration Environment), a novel visualization tool.
- To facilitate the exploration of large chemical spaces and SAR analysis.
- To provide a flexible and adaptable solution for biochemical data analysis.
Main Methods:
- HiTSEE utilizes a projection-based approach, focusing on molecules of interest and their neighborhoods.
- It enables navigation of large chemical libraries without requiring a complete overview.
- Integration with the KNIME platform (HiTSEE KNIME) enhances flexibility.
Main Results:
- Demonstrated effective SAR analysis through case studies on diverse datasets.
- Facilitated efficient exploration of large chemical libraries.
- Showcased the tool's adaptability to various biochemical problems.
Conclusions:
- HiTSEE offers a powerful visualization environment for HTS data analysis.
- The tool supports efficient SAR investigation and chemical space navigation.
- HiTSEE KNIME integration broadens its applicability and accessibility for researchers.
