Data Base similarity (DBsimilarity) of natural products to aid compound identification on MS and NMR pipelines, similarity networking, and more.

Ricardo Moreira BorgesGabriela de Assis FerreiraMariana Martins CamposAndrew Magno Teixeira Fernanda das Neves Costa Fernanda Oliveira Chagas

Published in: Phytochemical analysis : PCA (2023)

Chemical and biological properties are determined by molecular structures. DBsimilarity enables the creation of interactive similarity networks using Cytoscape. It is also in line with a recent review that highlights poor biological plausibility and unrealistic chromatographic behaviors as significant sources of errors in compound identification.

Keyphrases

high resolution
mass spectrometry
magnetic resonance
bioinformatics analysis
multiple sclerosis
drinking water
electronic health record
patient safety
emergency department
machine learning
solid state
deep learning
adverse drug
drug induced