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Structural-based connectivity and omic phenotype evaluations (SCOPE): a cheminformatics toolbox for investigating
Melanie T Odenkirk1, Phyo Phyo K Zin, Jeremy R Ash
1Department of Chemistry, North Carolina State University, Raleigh, NC 27695, USA. ebaker@ncsu.edu denis.fourches@gmail.com.
The Analyst
|October 23, 2020
Summary
A new cheminformatics toolbox called SCOPE helps researchers understand lipid roles in biology. This tool links lipid structures to biological data, improving our knowledge of lipid mechanisms and diseases.
Area of Science:
- Lipidomics
- Cheminformatics
- Systems Biology
Background:
- Lipidomics aims to identify lipid species and their biological functions, but faces challenges in full speciation and interpretation.
- Mass spectrometry has advanced lipid identification, yet biological interpretation remains a significant hurdle.
- Limited understanding of lipid mechanisms and dysregulation hinders progress in disease research.
Purpose of the Study:
- To develop a cheminformatics toolbox, Structural-based Connectivity and Omic Phenotype Evaluations (SCOPE), to address challenges in lipidomic data interpretation.
- To enable the assessment and visualization of lipid structure/biological connections and metadata linkages.
- To facilitate the discovery of novel biological insights from lipidomic data.
Main Methods:
- Developed the SCOPE toolbox for cheminformatics analysis of lipidomic data.
- Utilized lipid structural moieties (head group, fatty acyl composition) for hierarchical clustering and grouped heatmaps.
- Integrated Toxicological Prioritization Index (ToxPi) software to correlate metadata (age, diet) with lipid structures and biological relationships.
Main Results:
- SCOPE effectively assesses and visualizes structure/biological connections and metadata linkages in lipidomic data.
- Demonstrated the utility of SCOPE in diverse applications, including environmental studies and clinical assessments.
- Identified novel biological connections previously unobserved with existing techniques.
Conclusions:
- The SCOPE toolbox provides a powerful approach to enhance the biological interpretation of lipidomic data.
- SCOPE facilitates the discovery of new lipid-related biological mechanisms and disease associations.
- This cheminformatics tool advances the field of lipidomics by bridging structural information with biological context.
