A Sample-Centric and Knowledge-Driven Computational Framework for Natural Products Drug Discovery.

Arnaud Gaudry Marco Pagni Florence Mehl Sébastien Moretti Luis-Manuel Quiros-Guerrero Luca Cappelletti Adriano RutzMarcel KaiserLaurence Marcourt Emerson Ferreira QueirozJean-Robert IosetAntonio Grondin Bruno David Jean-Luc Wolfender Pierre-Marie Allard

Published in: ACS central science (2024)

The ENPKG framework organizes large heterogeneous metabolomics data sets as a knowledge graph, offering exciting opportunities for drug discovery and chemodiversity characterization.

Keyphrases

drug discovery
healthcare
mass spectrometry
electronic health record
big data
machine learning
neural network