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Computational methods for NMR and MS for structure elucidation II: Database resources and advanced methods

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dc.contributor.authorValli, Marilia
dc.contributor.authorRusso, Helena Mannochio [UNESP]
dc.contributor.authorPilon, Alan Cesar [UNESP]
dc.contributor.authorPinto, Meri Emili Ferreira [UNESP]
dc.contributor.authorDias, Nathalia B.
dc.contributor.authorFreire, Rafael Teixeira
dc.contributor.authorCastro-Gamboa, Ian [UNESP]
dc.contributor.authorda Silva Bolzani, Vanderlan [UNESP]
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)
dc.contributor.institutionUniversidad de La Frontera (UFRO)
dc.contributor.institutionUniversity of Greenwich (UoG)
dc.date.accessioned2023-07-29T12:28:00Z
dc.date.available2023-07-29T12:28:00Z
dc.date.issued2020-02-24
dc.description.abstractTechnological 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.en
dc.description.affiliationLaboratory of Medicinal and Computational Chemistry (LQMC) Centre for Research and Innovation in Biodiversity and Drug Discovery Physics Institute of São Carlos University of São Paulo (USP), Avenida João Dagnone, no 1100
dc.description.affiliationNuclei of Bioassays Biosynthesis and Ecophysiology of Natural Products (NuBBE) Department of organic Chemistry São Paulo State University (UNESP), Av. Prof. Francisco Degni 55
dc.description.affiliationScientific and Technological Bioresource Nucleus (BIOREN) Universidad de La Frontera (UFRO)
dc.description.affiliationMedway Metabonomics Research Group University of Greenwich (UoG)
dc.description.affiliationUnespNuclei of Bioassays Biosynthesis and Ecophysiology of Natural Products (NuBBE) Department of organic Chemistry São Paulo State University (UNESP), Av. Prof. Francisco Degni 55
dc.format.extent205-228
dc.identifierhttp://dx.doi.org/10.1515/9783110579352-009
dc.identifier.citationVolume 1: Fundamental Concepts, p. 205-228.
dc.identifier.doi10.1515/9783110579352-009
dc.identifier.scopus2-s2.0-85138578913
dc.identifier.urihttp://hdl.handle.net/11449/245959
dc.language.isoeng
dc.relation.ispartofVolume 1: Fundamental Concepts
dc.sourceScopus
dc.subjectDereplication
dc.subjectNMR and MS databases
dc.subjectSpectral similarity networks
dc.titleComputational methods for NMR and MS for structure elucidation II: Database resources and advanced methodsen
dc.typeCapítulo de livro
dspace.entity.typePublication

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