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Expanding the medicinally relevant chemical space with compound libraries
Fabian López-Vallejo1, Marc A Giulianotti, Richard A Houghten
1Torrey Pines Institute for Molecular Studies, 11350 SW Village Parkway, Port St. Lucie, FL 34987, USA.
Drug Discovery Today
|April 21, 2012
Summary
Exploring novel chemical space is key for drug discovery. Natural products and combinatorial libraries offer structurally unique molecules to expand medicinal chemistry beyond traditional drug-like regions.
Area of Science:
- Medicinal Chemistry
- Chemoinformatics
- Drug Discovery
Background:
- High-throughput screening (HTS) relies on diverse chemical libraries.
- Marketed drugs and current libraries may not fully explore chemical space.
- Novel molecular scaffolds are needed to identify new therapeutics.
Purpose of the Study:
- To assess the potential of natural products and combinatorial libraries for expanding chemical space.
- To analyze the chemoinformatic profiles of Traditional Chinese Medicine (TCM) natural products and small-molecule libraries.
- To evaluate molecular complexity and physicochemical properties for drug discovery.
Main Methods:
- Chemoinformatic analysis of TCM database.
- Analysis of 30 small-molecule combinatorial libraries.
- Assessment of molecular complexity and physicochemical properties.
Main Results:
- Natural products and combinatorial libraries contain structurally unique molecules.
- These sources offer opportunities to explore unexplored regions of chemical space.
- Combinatorial libraries have a proven track record in identifying bioactive compounds.
Conclusions:
- Natural products and combinatorial libraries are valuable resources for expanding medicinal chemistry.
- Utilizing these diverse collections can lead to the discovery of novel bioactive compounds.
- This approach facilitates the exploration of novel chemical space for drug development.
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