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Probes for chemical genomics by design
Edward D Zanders1, David S Bailey, Philip M Dean
1De Nove Pharmaceuticals, Compass House, Vision Park, Histon, Cambridge, UK CB4 9ZR. ed.zanders@denovopharma.com
Drug Discovery Today
|July 12, 2002
Summary
Chemical genomics uses small molecules to validate genomic targets. In silico design and structure-based design create novel compounds for chemical probes and drug discovery.
Area of Science:
- Integrative biology and chemistry
- Chemical genomics
- Drug discovery
Background:
- Genomics has identified numerous biological targets, creating a bottleneck in target validation.
- Existing compound collections have limitations in diversity for comprehensive biological screening.
- Novel chemical entities are needed to effectively probe and modulate biological pathways.
Purpose of the Study:
- To address the target validation bottleneck in genomics.
- To leverage computational methods for expanding chemical diversity.
- To design and synthesize novel molecules as chemical probes and drug leads.
Main Methods:
- Utilizing in silico design techniques to guide molecule selection.
- Employing structure-based design for de novo compound creation.
- Synthesizing designed molecules for experimental validation.
Main Results:
- In silico approaches enable the exploitation of chemical diversity.
- Structure-based design facilitates the creation of molecules with optimal binding properties.
- Designed compounds show potential as chemical probes and drug leads.
Conclusions:
- Chemical genomics offers a powerful approach to overcome genomic target validation challenges.
- Computational and structure-based design are crucial for generating diverse and effective small molecules.
- This strategy accelerates the identification of novel chemical probes and potential therapeutics.