Creation of a free, Internet-accessible database: the Multiple Target Ligand Database

Area of Science:

• Drug discovery and development
• Computational chemistry
• Bioinformatics

Background:

• Polypharmacology is crucial in drug discovery but presents significant development challenges.
• Identifying drug polypharmacology and developing polypharmacological drugs are key issues in pharmaceutical research.

Purpose of the Study:

• To construct a comprehensive database of multiple-target ligands (MTLs).
• To provide a free, accessible resource for researchers in drug discovery and development.

Main Methods:

• Data mining of the Protein Data Bank (PDB).
• Construction of the Multiple Target Ligand Database (MTLD).
• Inclusion of approved drugs and drug-like compounds within the database.

Main Results:

• The MTLD contains 1,732 MTLs, binding to 14,996 sites from 12,759 PDB structures.
• The database includes 222 approved drugs and 1,334 drug-like compounds.
• MTLD is freely available for online searching, browsing, and downloading.

Conclusions:

• The MTLD serves as a valuable tool for developing polypharmacological drugs.
• It aids in predicting drug side effects by analyzing multiple target interactions and binding site similarities.
• The database will be continuously expanded, becoming an efficient platform for MTL information and polypharmacology research.