Journal
PHYSICAL SCIENCES REVIEWS
Volume 4, Issue 11, Pages -Publisher
WALTER DE GRUYTER GMBH
DOI: 10.1515/psr-2018-0167
Keywords
NMR and MS databases; dereplication; spectral similarity networks
Categories
Funding
- Fundacao de Amparo a Pesquisa do Estado de Sao Paulo(FAPESP) [2013/07600-3, 2014/50926-0, 2016/13292-8, 2017/17098-4]
- Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior (CAPES)
- Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq) [167874/2014-4, 152243/2016-0, 142014/2018-4]
- Termo de Execucao Descentralizado Arbocontrol [74/2016]
- Finatec [120/2017]
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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.
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