MTLD, a Database of Multiple Target Ligands, the Updated Version.

Area of Science:

• Medicinal Chemistry
• Computational Drug Discovery
• Pharmacology

Background:

• Polypharmacology, the ability of a drug to modulate multiple biological targets, is crucial in modern drug discovery.
• Developing drugs with specific polypharmacology profiles presents significant challenges.
• The Multiple Target Ligand Database (MTLD) was previously established to support polypharmacology research.

Purpose of the Study:

• To present an updated version of the Multiple Target Ligand Database (MTLD).
• To enhance the utility of MTLD for drug design and discovery by adding new features and expanding its content.
• To provide a valuable resource for researchers investigating polypharmacology drug strategies.

Main Methods:

• The MTLD database was expanded to include 2444 Multiple Target Ligands (MTLs).
• Data was curated from 18,231 crystal structures, detailing 21,424 unique binding sites.
• New functionalities, including multiple conditional search and linkage visualization, were implemented.

Main Results:

• The updated MTLD contains 2444 MTLs, comprising 304 approved drugs and 1911 drug-like compounds.
• The database links these ligands to 21,424 binding sites across 18,231 crystal structures.
• Enhanced search and visualization tools facilitate data exploration.

Conclusions:

• The enhanced MTLD offers a comprehensive resource for identifying and designing polypharmacology drugs.
• The database's extensive data and new features support the challenging development of multi-target therapeutics.
• MTLD is a valuable tool for advancing drug discovery through polypharmacology approaches.