Curation and analysis of multitargeting agents for polypharmacological modeling

Area of Science:

• Drug discovery and development
• Computational chemistry
• Pharmacology

Background:

• The traditional drug discovery paradigm focused on single drug-single target interactions.
• The emerging field of polypharmacology explores drugs that modulate multiple targets simultaneously.
• High-quality databases are needed to support research in polypharmacology.

Purpose of the Study:

• To create a comprehensive database of polypharmacological agents.
• To analyze the structural, chemical, and biological profiles of multitargeting compounds.
• To provide a resource for polypharmacology modeling and drug discovery.

Main Methods:

• Comprehensive analysis of structural and chemical/biological profiles of known polypharmacological agents.
• Curation of compounds cocrystallized with multiple unique protein targets.
• Development of a web-based database (Polypharma) for public access.

Main Results:

• A curated collection of multitargeting ligands with detailed activity reports.
• Identification of compounds cocrystallized with more than one unique protein.
• The Polypharma database is now publicly available online.

Conclusions:

• The Polypharma database offers valuable insights into drug multitargeting.
• This resource facilitates polypharmacology modeling and accelerates drug discovery.
• The database supports the advancement of the polypharmacology field.