Our aim is to study the role of metabolites in allosteric regulation of protein function, investigating how small molecules interact with proteins. This project investigates the interplay between the proteome and metabolism, aiming to understand how metabolic changes affect protein function. We have generated an experimental proteomics dataset describing protein–metabolite interactions. We now plan to use in silico AI tool AlphaFold3 (Abramson et al., 2024) to compute all the protein–metabolite interactions that we already tested in laboratory, to refine and complement our experimental results. Finally, we plan to come up with integrated computational and experimental pipelines combining the AI prediction from Alphafold3 and the wet lab data from proteomics to extend the depth of our experiments and have an orthogonal validation for the docking predictions.