Improving metabolite evaluation in integrated pathway analysis

Biological molecules such as proteins and metabolites interact to accomplish a biological function and to respond to environmental stimuli. Pathways capture this information derived through scientific experimentation and data analysis. They contain information about genes that appear in complexes, the interacting genes, the directionality of the interactions (e.g. inhibitors versus activators), the cellular locations where the reactions occur, and the metabolites that are affected by the processes. Using our open-source pathway analysis platform, PathVisio, we will connect pathway analysis to different quantitative approaches already in development for metabolic network modeling, such as flux balance analysis and dynamic simulation. In order to use system-wide measurements to gain insights into this mechanism, we have to integrate large scale data analysis with modeled or measured fluxomics data results. For this we will develop a BridgeDb database for reaction identifiers, develop a PathVisio plugin for visualization of modeling results and architect a flexible, standards-based visualization approach (e.g. using MIM and SBGN) that will enable visualization of any conforming model, including visualization of the model output (e.g. flux changes). The focus here is on visualization of the modeling results, which will be critical for understanding how simulated models correlate with experimental measurements On the same lines, we will also find a solution to the problem of annotating metabolites in all pathways. The approach here is to use known Gene Ontology annotations for associated genes. Firstly we will incorporate automatically inferred GO categories into all WikiPathways. Develop GO visualization plugin to show gene categories on pathways and further assign automatically inferred GO categories to all addressable metabolites in WikiPathways. The last step would be to develop basic metabolite ontology analysis tools both with python GUIs and as Bioconductor modules