MBC and ECBL libraries: outstanding tools for drug discovery

Area of Science:

• Medicinal Chemistry
• Chemical Biology
• Drug Discovery

Background:

• Chemical libraries are crucial for drug discovery, with quality defined by availability and diversity.
• The Medicinal and Biological Chemistry (MBC) library, developed over 30 years, has yielded hits for neurological, neurodegenerative, and infectious diseases.
• The European Chemical Biology library (ECBL) was established by EU-OPENSCREEN to provide drug discovery hit sources.

Purpose of the Study:

• To present and evaluate the updated MBC library (v.2022) in conjunction with the ECBL for drug discovery.
• To assess the chemical space and drug-like properties of MBC v.2022 and ECBL against established libraries.

Main Methods:

• The updated MBC library (v.2022) was enriched with new scaffolds, now containing over 2,500 compounds.
• The ECBL comprises approximately 100,000 small molecules.
• Physicochemical and pharmaceutical properties (44 in total) were calculated for MBC v.2022 and ECBL and compared with ZINC20, DrugBank, ChEMBL, NuBBE, and an approved drug library.

Main Results:

• MBC v.2022 and ECBL demonstrate a competitive chemical space relevant for drug discovery.
• Both libraries exhibit suitable drug-like properties.
• The updated MBC library and ECBL offer enhanced potential for identifying novel drug discovery hits.

Conclusions:

• The MBC v.2022 and ECBL represent significant advancements in chemical library resources.
• These libraries provide a competitive and diverse collection of compounds for hit identification.
• They are valuable assets for accelerating drug discovery processes.