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Related Experiment Video

Updated: Jan 20, 2026

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Natural product databases for drug discovery: Features and applications.

Tao Zeng1, Jiahao Li1, Ruibo Wu1

  • 1School of Pharmaceutical Sciences, Sun Yat-sen University, Guangzhou, 510006, PR China.

Pharmaceutical Science Advances
|January 19, 2026
PubMed
Summary

Natural product (NP) databases are crucial for computation-enabled drug discovery, offering structural data, biological information, and applications like virtual screening. Enhancing database quality and collaboration accelerates the discovery and development of new medicines.

Keywords:
CheminformaticsComputer-aided drug designDatabaseDrug discoveryNatural products

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Area of Science:

  • Medicinal Chemistry
  • Bioinformatics
  • Computational Drug Discovery

Background:

  • Natural products (NPs) are vital for drug discovery due to their diverse structures and bioactivities.
  • Computational approaches are increasingly important in natural drug discovery, with NP databases being central.
  • Advancements in technology highlight the need for robust NP databases.

Purpose of the Study:

  • To review the key features of natural product databases.
  • To explore the applications of NP databases in drug discovery.
  • To discuss challenges and future directions in NP database development.

Main Methods:

  • Summarization of NP database features (structural data, properties, sources, pathways, interfaces).
  • Review of NP database applications (virtual screening, knowledge graphs, molecular generation).
  • Discussion on database development challenges (data quality, updates) and future strategies (collaboration, toolkit innovation).

Main Results:

  • NP databases offer comprehensive data crucial for various drug discovery tasks.
  • Effective utilization of NP databases can significantly accelerate the identification and modification of bioactive compounds.
  • Database quality, continuous updating, team collaboration, and innovative toolkits are essential for maximizing NP database potential.

Conclusions:

  • High-quality NP databases are indispensable tools for modern drug discovery.
  • Strategic development and collaborative efforts are key to unlocking the full potential of NP databases.
  • This review provides a framework for researchers to develop and maintain effective NP databases for drug discovery.