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Related Experiment Video

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Macrocycle-DB: a comprehensive database for macrocycle-based drug discovery.

Minchuan Jiang1, Tianyue Liu2, Muzammal Hussain3,4

  • 1State Key Laboratory of Bioactive Molecules and Druggability Assessment, Guangdong Basic Research Center of Excellence for Natural Bioactive Molecules and Discovery of Innovative Drugs, International Cooperative Laboratory of Traditional Chinese Medicine Modernization and Innovative Drug Discovery of Chinese Ministry of Education, Guangzhou City Key Laboratory of Precision Chemical Drug Development, School of Pharmacy, Jinan University, Guangzhou 510632, China.

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|November 3, 2025
PubMed
Summary
This summary is machine-generated.

Macrocycle-DB is a new online database featuring over 45,000 macrocyclic compounds for drug discovery. This resource centralizes structural, bioactivity, and physicochemical data to aid researchers in developing novel macrocycle-based therapeutics.

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Area of Science:

  • Medicinal Chemistry
  • Computational Drug Design
  • Chemical Biology

Background:

  • Macrocycles are increasingly important in drug design due to their unique properties.
  • Existing experimental data on macrocycles is vast but fragmented, hindering efficient drug discovery.
  • A centralized, comprehensive resource is needed to support macrocycle-based drug development.

Purpose of the Study:

  • To introduce Macrocycle-DB, the most extensive online database for macrocyclic compounds.
  • To provide a centralized platform for accessing macrocycle data essential for drug discovery.
  • To facilitate computational drug design by offering specialized descriptors and downloadable datasets.

Main Methods:

  • Compilation of a large dataset of macrocyclic compounds (45,925).
  • Inclusion of structural information, experimental bioactivity, and physicochemical properties.
  • Integration of co-crystal structures, specialized descriptors, and scaffold/linker details.

Main Results:

  • Macrocycle-DB contains 45,925 compounds, including 76 approved drugs and 105 clinical candidates.
  • The database covers macrocycles targeting 2533 proteins, offering rich data for each compound.
  • Includes co-crystal structures for visualizing protein-ligand interactions and downloadable datasets.

Conclusions:

  • Macrocycle-DB serves as a premier, centralized resource for macrocycle-based drug discovery.
  • The database significantly aids researchers by providing comprehensive data and tools for computational design.
  • Macrocycle-DB is freely accessible, promoting wider use in the scientific community.