A primer on natural product-based virtual screening

Autor(es)

Koulouridi, Eleni ^[1] ; Valli, Marilia ^[2] ; Ntie-Kang, Fidele ^{[3, 4, 5]} ; Bolzani, Vanderlan da Silva ^[2]

Afiliação do(s) autor(es)

^[1] Univ Athens, Athens - Greece

^[2] Univ Estadual Paulista, Inst Quim, Dept Quim Organ, Nucleo Bioensaios Biossintese & Ecofisiol Prod Na, Av Prof Francisco Degni 55, BR-14801970 Araraquara, SP - Brazil

^[3] Univ Buea, Fac Sci, Dept Chem, POB 63, Buea - Cameroon

^[4] Martin Luther Univ Halle Wittenberg, Inst Pharm, Wolfgang Langenbeck Str 4, D-06120 Halle, Saale - Germany

^[5] Univ Chem & Technol Prague, Dept Informat & Chem, Tech 5, Prague 16628 6, Dejvice - Czech Republic

• Tipo de documento: Artigo Científico
• Fonte: PHYSICAL SCIENCES REVIEWS; v. 4, n. 6 JUN 2019.
• Citações Web of Science: 0

Resumo

Databases 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. (AU)

• Processo FAPESP: 13/07600-3 - CIBFar - Centro de Inovação em Biodiversidade e Fármacos
• Beneficiário: Glaucius Oliva
• Linha de fomento: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
• Processo FAPESP: 10/52327-5 - Prospecção de moléculas bioativas e estudo de variabilidade infra-específica em plantas e microorganismos endófitos do cerrado e caatinga: contribuição para o conhecimento e uso sustentável da biodiversidade brasileira
• Beneficiário: Vanderlan da Silva Bolzani
• Linha de fomento: Auxílio à Pesquisa - Programa BIOTA - Regular