A primer on natural product-based virtual screening

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

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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.



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

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