A Sample-Centric and Knowledge-Driven Computational Framework for Natural Products Drug Discovery.
Arnaud GaudryMarco PagniFlorence MehlSébastien MorettiLuis-Manuel Quiros-GuerreroLuca CappellettiAdriano RutzMarcel KaiserLaurence MarcourtEmerson Ferreira QueirozJean-Robert IosetAntonio GrondinBruno DavidJean-Luc WolfenderPierre-Marie AllardPublished 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.