A primer on natural product-based virtual screening

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dc.contributor.authorKoulouridi, Eleni
dc.contributor.authorValli, Marilia [UNESP]
dc.contributor.authorNtie-Kang, Fidele
dc.contributor.authorda Silva Bolzani, Vanderlan [UNESP]
dc.contributor.institutionNational and Kapodistrian University of Athens
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)
dc.contributor.institutionUniversity of Buea
dc.contributor.institutionMartin-Luther University Halle-Wittenberg
dc.contributor.institutionUniversity of Chemistry and Technology
dc.date.accessioned2023-07-29T12:27:52Z
dc.date.available2023-07-29T12:27:52Z
dc.date.issued2020-02-24
dc.description.abstractDatabases play an important role in various computational techniques, including virtual screening (VS) and molecular modeling in general. These collections of molecules can contain a large amount of information, making them suitable for several drug discovery applications. For example, vendor, bioactivity data or target type can be found when searching a database. The introduction of these data resources and their characteristics is used for the design of an experiment. The description of the construction of a database can also be a good advisor for the creation of a new one. There are free available databases and commercial virtual libraries of molecules. Furthermore, a computational chemist can find databases for a general purpose or a specific subset such as natural products (NPs). In this chapter, NP database resources are presented, along with some guidelines when preparing an NP database for drug discovery purposes.en
dc.description.affiliationNational and Kapodistrian University of Athens
dc.description.affiliationLaboratory of Medicinal and Computational Chemistry (LQMC) Centre for Research and Innovation in Biodiversity and Drug Discovery 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.affiliationPharmacochemistry Research Group Department of Chemistry University of Buea, P. O. Box 63 Buea
dc.description.affiliationDepartment of Pharmaceutical Chemistry Martin-Luther University Halle-Wittenberg, Wolfgang-Langenbeck Str. 4
dc.description.affiliationDepartment of Informatics and Chemistry University of Chemistry and Technology, Technická 5 166 28 Prague 6
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.extent251-289
dc.identifierhttp://dx.doi.org/10.1515/9783110579352-011
dc.identifier.citationVolume 1: Fundamental Concepts, p. 251-289.
dc.identifier.doi10.1515/9783110579352-011
dc.identifier.scopus2-s2.0-85138574448
dc.identifier.urihttp://hdl.handle.net/11449/245958
dc.language.isoeng
dc.relation.ispartofVolume 1: Fundamental Concepts
dc.sourceScopus
dc.subjectDatabases
dc.subjectLibrary design
dc.subjectNatural products
dc.subjectNatural products databases
dc.subjectVirtual screening
dc.titleA primer on natural product-based virtual screeningen
dc.typeCapítulo de livro

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