A primer on natural product-based virtual screening
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Walter De Gruyter Gmbh
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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.
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databases, library design, virtual screening, natural products, natural products databases
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Inglês
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Physical Sciences Reviews. Berlin: Walter De Gruyter Gmbh, v. 4, n. 6, 24 p., 2019.
