MLGL-MP: a Multi-Label Graph Learning framework enhanced by pathway interdependence for Metabolic Pathway prediction.
Journal:
Bioinformatics (Oxford, England)
PMID:
35758801
Abstract
MOTIVATION: During lead compound optimization, it is crucial to identify pathways where a drug-like compound is metabolized. Recently, machine learning-based methods have achieved inspiring progress to predict potential metabolic pathways for drug-like compounds. However, they neglect the knowledge that metabolic pathways are dependent on each other. Moreover, they are inadequate to elucidate why compounds participate in specific pathways.