Plant natural products have been intensively investigated during the past decades with a considerable amount of
generated data. Databases are subsequently developed to facilitate the management and analysis of accumulated
information including plant species, chemical compounds, structures and bioactivities. With the support of databases, the
screening of novel bioactivities for plant natural products can benefit from advanced computational methods to accelerate
the progress of drug discovery. This overview describes the contents of publicly available databases useful for
computational research of plant natural products. Based on the databases, quantitative structure-activity relationship
models and protein-ligand docking methods can be developed and applied to analyze and screen bioactive compounds.
More public and structured databases with unique contents, search functions and links to major databases are needed for
efficiently exploring the chemical space of plant natural products.
Keywords: Database, medicinal plant, natural product, phytochemical, quantitative structure-activity relationship, traditional
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