A primer on natural product-based virtual screening

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Data

2020-02-24

Autores

Koulouridi, Eleni
Valli, Marilia [UNESP]
Ntie-Kang, Fidele
da Silva Bolzani, Vanderlan [UNESP]

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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.

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Databases, Library design, Natural products, Natural products databases, Virtual screening

Como citar

Volume 1: Fundamental Concepts, p. 251-289.

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