The LUX Score: A Metric for Lipidome Homology

Motivation: We propose a method for estimating lipidome homologies analogous to the ones used in sequence analysis and phylogenetics. Results: Algorithms were developed to quantify the structural similarity between lipids and to compute chemical space models of sets of lipid structures and lipidomes. When all lipid molecules of the LIPIDMAPS structure database were mapped in such a chemical space, they automatically formed clusters corresponding to conventional chemical families. Homologies between the lipidomes of four yeast strains based on our LUX score reflected the genetic relationship, although the score is based solely on lipid structures. Source code availability: www.lux.fz-borstel.de