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

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.