Predicting biological pathways of chemical compounds with a profile-inspired approach.

ABSTRACT:

Background

Assignment of chemical compounds to biological pathways is a crucial step to understand the relationship between the chemical repertory of an organism and its biology. Protein sequence profiles are very successful in capturing the main structural and functional features of a protein family, and can be used to assign new members to it based on matching of their sequences against these profiles. In this work, we extend this idea to chemical compounds, constructing a profile-inspired model for a set of related metabolites (those in the same biological pathway), based on a fragment-based vectorial representation of their chemical structures.

Results

We use this representation to predict the biological pathway of a chemical compound with good overall accuracy (AUC 0.74

SUBMITTER: Lopez-Ibanez J 

PROVIDER: S-EPMC8199418 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature