Authors:
Valli, Marilia 1 ; Russo, Helena Mannochio 1 ; Pilon, Alan Cesar 1, 2 ; Ferreira Pinto, Meri Emili 1 ; Dias, Nathalia B. 3 ; Freire, Rafael Teixeira 4 ; Castro-Gamboa, Ian 1 ; Bolzani, Vanderlan da Silva 1
Abstract:
Technological advances have contributed to the evolution of the natural product chemistry and drug discovery programs. Recently, computational methods for nuclear magnetic resonance (NMR) and mass spectrometry (MS) have speeded up and facilitated the process of structural elucidation even in high complex biological samples. In this chapter, the current computational tools related to NMR and MS databases and spectral similarity networks, as well as their applications on dereplication and determination of biological biomarkers, are addressed.
1 Nucleus of Bioassays, Biosynthesis and Ecophysiology of Natural Products (NuBBE), Department of Organic Chemistry, Institute of Chemistry, São Paulo State University (UNESP), Av Professor Degni 55, Araraquara, SP, Brazi
2 Nucleus of Research in Natural Products and Synthesis, Department of Physics and Chemistry, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo (USP), Ribeirão Preto, SP, Brazil
3 Department of Biology /CEIS, Institute of Biosciences of Rio Claro, São Paulo State University (UNESP), Av 24 A n. 1515, Rio Claro, SP, Brazil
4 Medway Metabonomics Research Group, University of Greenwich (UoG), Chatham Maritime, Kent, London, UK
Link to article: https://www.degruyter.com/view/j/psr.2019.4.issue-11/psr-2018-0167/psr-2018-0167.xml
