Building Compound Archives for the Future

Area of Science:

• Medicinal Chemistry
• Drug Discovery
• Computational Chemistry

Background:

• Current compound libraries may not adequately cover future drug targets.
• Assessing the diversity of compound libraries is crucial for drug discovery.
• Traditional diversity measures may be insufficient.

Purpose of the Study:

• To critically review past strategies for evaluating compound library diversity.
• To introduce protein pockets as a new measure of diversity for compound libraries.
• To describe a novel fingerprint descriptor for protein pockets.

Main Methods:

• Review of historical compound library diversity assessment strategies.
• Development of a novel computational descriptor for protein pockets.
• Analysis of protein pocket characteristics to define diversity.

Main Results:

• Identification of limitations in existing diversity assessment methods.
• Introduction of a protein pocket-based diversity metric.
• A novel fingerprint descriptor for protein pockets has been developed and will be presented.

Conclusions:

• Protein pockets offer a promising new dimension for assessing compound library diversity.
• The novel pocket descriptor can enhance the design of compound libraries for future drug targets.
• This approach may improve the efficiency and success rate of drug discovery efforts.