Navigating the Chemical Space and Chemical Multiverse of a Unified Latin American Natural Product Database: LANaPDB

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Autor(es): dc.contributorUniversidad Nacional Autónoma de México-
Autor(es): dc.contributorUniversity of Costa Rica-
Autor(es): dc.contributorNational High Technology Center (CeNAT)-
Autor(es): dc.contributorUniversidad Católica de Santa Maria-
Autor(es): dc.contributorUniversidade de São Paulo (USP)-
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorUniversity of Panama-
Autor(es): dc.contributorUniversity of El Salvador-
Autor(es): dc.contributorUniversidad Tecnológica de Pereira-
Autor(es): dc.contributorUniversidad Nacional Abierta y a Distancia-
Autor(es): dc.creatorGómez-García, Alejandro-
Autor(es): dc.creatorJiménez, Daniel A. Acuña-
Autor(es): dc.creatorZamora, William J.-
Autor(es): dc.creatorBarazorda-Ccahuana, Haruna L.-
Autor(es): dc.creatorChávez-Fumagalli, Miguel Á.-
Autor(es): dc.creatorValli, Marilia-
Autor(es): dc.creatorAndricopulo, Adriano D.-
Autor(es): dc.creatorBolzani, Vanderlan da S.-
Autor(es): dc.creatorOlmedo, Dionisio A.-
Autor(es): dc.creatorSolís, Pablo N.-
Autor(es): dc.creatorNúñez, Marvin J.-
Autor(es): dc.creatorRodríguez Pérez, Johny R.-
Autor(es): dc.creatorValencia Sánchez, Hoover A.-
Autor(es): dc.creatorCortés Hernández, Héctor F.-
Autor(es): dc.creatorMedina-Franco, José L.-
Data de aceite: dc.date.accessioned2025-08-21T18:58:56Z-
Data de disponibilização: dc.date.available2025-08-21T18:58:56Z-
Data de envio: dc.date.issued2025-04-29-
Data de envio: dc.date.issued2023-10-01-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.3390/ph16101388-
Fonte completa do material: dc.identifierhttps://hdl.handle.net/11449/301267-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/301267-
Descrição: dc.descriptionThe number of databases of natural products (NPs) has increased substantially. Latin America is extraordinarily rich in biodiversity, enabling the identification of novel NPs, which has encouraged both the development of databases and the implementation of those that are being created or are under development. In a collective effort from several Latin American countries, herein we introduce the first version of the Latin American Natural Products Database (LANaPDB), a public compound collection that gathers the chemical information of NPs contained in diverse databases from this geographical region. The current version of LANaPDB unifies the information from six countries and contains 12,959 chemical structures. The structural classification showed that the most abundant compounds are the terpenoids (63.2%), phenylpropanoids (18%) and alkaloids (11.8%). From the analysis of the distribution of properties of pharmaceutical interest, it was observed that many LANaPDB compounds satisfy some drug-like rules of thumb for physicochemical properties. The concept of the chemical multiverse was employed to generate multiple chemical spaces from two different fingerprints and two dimensionality reduction techniques. Comparing LANaPDB with FDA-approved drugs and the major open-access repository of NPs, COCONUT, it was concluded that the chemical space covered by LANaPDB completely overlaps with COCONUT and, in some regions, with FDA-approved drugs. LANaPDB will be updated, adding more compounds from each database, plus the addition of databases from other Latin American countries.-
Descrição: dc.descriptionUniversidad de Costa Rica-
Descrição: dc.descriptionVicerrectoría de Investigación, Universidad de Costa Rica-
Descrição: dc.descriptionUniversidad Tecnológica de Panamá-
Descrição: dc.descriptionDIFACQUIM Research Group Department of Pharmacy School of Chemistry Universidad Nacional Autónoma de México, Avenida Universidad 3000-
Descrição: dc.descriptionCBio3 Laboratory School of Chemistry University of Costa Rica, San Pedro-
Descrição: dc.descriptionLaboratory of Computational Toxicology and Artificial Intelligence (LaToxCIA) Biological Testing Laboratory (LEBi) University of Costa Rica, San Pedro-
Descrição: dc.descriptionAdvanced Computing Lab (CNCA) National High Technology Center (CeNAT), Pavas-
Descrição: dc.descriptionComputational Biology and Chemistry Research Group Vicerrectorado de Investigación Universidad Católica de Santa Maria-
Descrição: dc.descriptionLaboratory of Medicinal and Computational Chemistry (LQMC) Centre for Research and Innovation in Biodiversity and Drug Discovery (CIBFar) São Carlos Institute of Physics (IFSC) University of São Paulo (USP), Av. João Dagnone, 1100, SP-
Descrição: dc.descriptionNuclei of Bioassays Biosynthesis and Ecophysiology of Natural Products (NuBBE) Department of Organic Chemistry Institute of Chemistry São Paulo State University (UNESP), Av. Prof. Francisco Degni, 55, SP-
Descrição: dc.descriptionCenter for Pharmacognostic Research on Panamanian Flora (CIFLORPAN) College of Pharmacy University of Panama, Av. Manuel E. Batista and Jose De Fabrega-
Descrição: dc.descriptionNatural Product Research Laboratory School of Chemistry and Pharmacy University of El Salvador, Final Ave. Mártires Estudiantes del 30 de Julio-
Descrição: dc.descriptionGIFES Research Group School of Chemistry Technology Universidad Tecnológica de Pereira-
Descrição: dc.descriptionGIEPRONAL Research Group School of Basic Sciences Technology and Engineering Universidad Nacional Abierta y a Distancia-
Descrição: dc.descriptionNuclei of Bioassays Biosynthesis and Ecophysiology of Natural Products (NuBBE) Department of Organic Chemistry Institute of Chemistry São Paulo State University (UNESP), Av. Prof. Francisco Degni, 55, SP-
Descrição: dc.descriptionUniversidad de Costa Rica: 115-C2-126-
Descrição: dc.descriptionVicerrectoría de Investigación, Universidad de Costa Rica: 115-C2-126-
Descrição: dc.descriptionUniversidad Tecnológica de Panamá: CUFI-VIP-01-14-2019-05-
Idioma: dc.languageen-
Relação: dc.relationPharmaceuticals-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectchemical multiverse-
Palavras-chave: dc.subjectchemical space-
Palavras-chave: dc.subjectchemoinformatics-
Palavras-chave: dc.subjectdatabases-
Palavras-chave: dc.subjectdiversity-
Palavras-chave: dc.subjectdrug discovery-
Palavras-chave: dc.subjectLatin America-
Palavras-chave: dc.subjectnatural products-
Palavras-chave: dc.subjectvirtual screening-
Título: dc.titleNavigating the Chemical Space and Chemical Multiverse of a Unified Latin American Natural Product Database: LANaPDB-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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