Chemogenomics knowledge-based strategies in drug discovery

Area of Science:

• Drug Discovery
• Cheminformatics
• Bioinformatics

Background:

• Modern drug discovery requires viewing biological targets not in isolation but as interconnected families.
• Systematic exploration of target families, termed chemogenomics, offers a path to accelerate and industrialize drug discovery.
• Existing knowledge of protein structure, activity relationships, and chemical classes is crucial for effective chemogenomics.

Purpose of the Study:

• To outline knowledge-based chemogenomics strategies for drug discovery.
• To highlight the integration of chemistry and bioinformatics in exploring target families.
• To provide a molecular informatics framework for investigating novel target families.

Main Methods:

• Systematic exploration of target families using chemogenomics.
• Integration of chemical and biological data (cheminformatics and bioinformatics).
• Leveraging existing knowledge for well-explored target families (e.g., GPCRs).
• Generating new chemical knowledge for novel target families.

Main Results:

• Chemogenomics accelerates the identification of ligands across target families.
• High integration of cheminformatics and bioinformatics is key to successful strategies.
• Established target families like GPCRs provide successful models for chemogenomics.
• A molecular informatics framework is established for exploring new target families.

Conclusions:

• Chemogenomics provides a powerful framework for systematic drug discovery.
• Integrating chemistry and bioinformatics is essential for leveraging existing knowledge and generating new insights.
• This approach is vital for efficiently exploring both known and novel biological target families.