Computational methods for NMR and MS for structure elucidation II: Database resources and advanced methods
| Autor(a) principal: | |
|---|---|
| Data de Publicação: | 2020 |
| Outros Autores: | , , , , , , |
| Tipo de documento: | Capítulo de livro |
| Idioma: | eng |
| Título da fonte: | Repositório Institucional da UNESP |
| Texto Completo: | http://dx.doi.org/10.1515/9783110579352-009 http://hdl.handle.net/11449/245959 |
Resumo: | 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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Computational methods for NMR and MS for structure elucidation II: Database resources and advanced methodsDereplicationNMR and MS databasesSpectral similarity networksTechnological 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.Laboratory 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 1100Nuclei of Bioassays Biosynthesis and Ecophysiology of Natural Products (NuBBE) Department of organic Chemistry São Paulo State University (UNESP), Av. Prof. Francisco Degni 55Scientific and Technological Bioresource Nucleus (BIOREN) Universidad de La Frontera (UFRO)Medway Metabonomics Research Group University of Greenwich (UoG)Nuclei of Bioassays Biosynthesis and Ecophysiology of Natural Products (NuBBE) Department of organic Chemistry São Paulo State University (UNESP), Av. Prof. Francisco Degni 55Universidade de São Paulo (USP)Universidade Estadual Paulista (UNESP)Universidad de La Frontera (UFRO)University of Greenwich (UoG)Valli, MariliaRusso, Helena Mannochio [UNESP]Pilon, Alan Cesar [UNESP]Pinto, Meri Emili Ferreira [UNESP]Dias, Nathalia B.Freire, Rafael TeixeiraCastro-Gamboa, Ian [UNESP]da Silva Bolzani, Vanderlan [UNESP]2023-07-29T12:28:00Z2023-07-29T12:28:00Z2020-02-24info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/bookPart205-228http://dx.doi.org/10.1515/9783110579352-009Volume 1: Fundamental Concepts, p. 205-228.http://hdl.handle.net/11449/24595910.1515/9783110579352-0092-s2.0-85138578913Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengVolume 1: Fundamental Conceptsinfo:eu-repo/semantics/openAccess2023-07-29T12:28:00Zoai:repositorio.unesp.br:11449/245959Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T21:22:15.361714Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
| dc.title.none.fl_str_mv |
Computational methods for NMR and MS for structure elucidation II: Database resources and advanced methods |
| title |
Computational methods for NMR and MS for structure elucidation II: Database resources and advanced methods |
| spellingShingle |
Computational methods for NMR and MS for structure elucidation II: Database resources and advanced methods Valli, Marilia Dereplication NMR and MS databases Spectral similarity networks |
| title_short |
Computational methods for NMR and MS for structure elucidation II: Database resources and advanced methods |
| title_full |
Computational methods for NMR and MS for structure elucidation II: Database resources and advanced methods |
| title_fullStr |
Computational methods for NMR and MS for structure elucidation II: Database resources and advanced methods |
| title_full_unstemmed |
Computational methods for NMR and MS for structure elucidation II: Database resources and advanced methods |
| title_sort |
Computational methods for NMR and MS for structure elucidation II: Database resources and advanced methods |
| author |
Valli, Marilia |
| author_facet |
Valli, Marilia Russo, Helena Mannochio [UNESP] Pilon, Alan Cesar [UNESP] Pinto, Meri Emili Ferreira [UNESP] Dias, Nathalia B. Freire, Rafael Teixeira Castro-Gamboa, Ian [UNESP] da Silva Bolzani, Vanderlan [UNESP] |
| author_role |
author |
| author2 |
Russo, Helena Mannochio [UNESP] Pilon, Alan Cesar [UNESP] Pinto, Meri Emili Ferreira [UNESP] Dias, Nathalia B. Freire, Rafael Teixeira Castro-Gamboa, Ian [UNESP] da Silva Bolzani, Vanderlan [UNESP] |
| author2_role |
author author author author author author author |
| dc.contributor.none.fl_str_mv |
Universidade de São Paulo (USP) Universidade Estadual Paulista (UNESP) Universidad de La Frontera (UFRO) University of Greenwich (UoG) |
| dc.contributor.author.fl_str_mv |
Valli, Marilia Russo, Helena Mannochio [UNESP] Pilon, Alan Cesar [UNESP] Pinto, Meri Emili Ferreira [UNESP] Dias, Nathalia B. Freire, Rafael Teixeira Castro-Gamboa, Ian [UNESP] da Silva Bolzani, Vanderlan [UNESP] |
| dc.subject.por.fl_str_mv |
Dereplication NMR and MS databases Spectral similarity networks |
| topic |
Dereplication NMR and MS databases Spectral similarity networks |
| description |
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. |
| publishDate |
2020 |
| dc.date.none.fl_str_mv |
2020-02-24 2023-07-29T12:28:00Z 2023-07-29T12:28:00Z |
| dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
| dc.type.driver.fl_str_mv |
info:eu-repo/semantics/bookPart |
| format |
bookPart |
| status_str |
publishedVersion |
| dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1515/9783110579352-009 Volume 1: Fundamental Concepts, p. 205-228. http://hdl.handle.net/11449/245959 10.1515/9783110579352-009 2-s2.0-85138578913 |
| url |
http://dx.doi.org/10.1515/9783110579352-009 http://hdl.handle.net/11449/245959 |
| identifier_str_mv |
Volume 1: Fundamental Concepts, p. 205-228. 10.1515/9783110579352-009 2-s2.0-85138578913 |
| dc.language.iso.fl_str_mv |
eng |
| language |
eng |
| dc.relation.none.fl_str_mv |
Volume 1: Fundamental Concepts |
| dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
| eu_rights_str_mv |
openAccess |
| dc.format.none.fl_str_mv |
205-228 |
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Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
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Universidade Estadual Paulista (UNESP) |
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UNESP |
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UNESP |
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Repositório Institucional da UNESP |
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Repositório Institucional da UNESP |
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Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
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1808129313509212160 |