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SARConnect: A Tool to Interrogate the Connectivity Between Proteins, Chemical Structures and Activity Data
Mats Eriksson1, Ingemar Nilsson, Thierry Kogej
1Discovery Sciences, Computational Sciences , AstraZeneca R&D Mölndal, S-431 83 Mölndal, Sweden.
Molecular Informatics
|January 12, 2013
Summary
SARConnect integrates diverse bioactive compound data, enabling exploration of structure-activity relationships across millions of compounds and proteins. This application facilitates drug discovery by visualizing complex chemical and target interactions.
Area of Science:
- Medicinal Chemistry
- Bioinformatics
- Computational Drug Discovery
Background:
- Increasing availability of large-scale structure-activity relationship (SAR) data and compound-to-protein mappings necessitates advanced tools for effective exploitation.
- Challenges include merging and normalizing activity data, mapping to target classifications, and visualizing chemical structure relationships.
Purpose of the Study:
- To develop and present SARConnect, an application designed to address the challenges of accessing and analyzing large-scale SAR data.
- To illustrate the utility and design choices of SARConnect through various use-cases.
Main Methods:
- Integration of major activity data sources (ChEMBL, GOSTAR, IBIS) and target information (UniProtKB/Swiss-Prot).
- Development of a unified, hierarchical classification for chemical structure relationships using framework and scaffold analysis.
- Implementation of an application on TIBCO Spotfire for data retrieval and visual display.
Main Results:
- SARConnect enables exploration of relationships between target, activity, and structure from diverse data sources.
- The application encompasses approximately 3 million compounds, 2000 human proteins, and 10 million activity values.
- Users can navigate and analyze complex SAR data through a unified, hierarchical classification system.
Conclusions:
- SARConnect provides a valuable platform for researchers to effectively exploit large-scale SAR data.
- The application facilitates the discovery of novel bioactive compounds by visualizing complex interactions.
- The design prioritizes ease of navigation and integration of diverse data sources for enhanced drug discovery efforts.
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The primary structure of a protein is its amino acid sequence.
The primary structure of a protein is its amino acid sequence.
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