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Virtual screening on natural products for discovering active compounds and target information
Jianhua Shen1, Xiaoying Xu, Feng Cheng
1Center for Drug Discovery and Design, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Shanghai Institutes for Biological Sciences, Chinese Academy of Sciences, Shanghai 201203, China. jiang@iris3.simm.ac.cn
Current Medicinal Chemistry
|October 8, 2003
Summary
Natural products offer vast chemical diversity for drug discovery. Virtual screening and chemogenomics, using natural compounds as probes, efficiently identify bioactive agents and novel drug targets.
Area of Science:
- Medicinal Chemistry
- Pharmacology
- Genomics
Background:
- Natural products possess extensive structural diversity, making them crucial resources for identifying bioactive agents and novel drug candidates.
- Efficiently exploring the chemical space of natural products presents a significant challenge in drug discovery.
- Genomic data provides new opportunities for identifying drug targets, with chemogenomics emerging as a key technology.
Purpose of the Study:
- To review virtual screening strategies, particularly molecular docking, for discovering active compounds from natural product libraries.
- To explore the application of chemogenomics and binding affinity fingerprints in identifying drug targets using natural products as probes.
- To demonstrate the efficiency of virtual screening in natural product drug discovery through successful laboratory examples.
Main Methods:
- Virtual screening utilizing molecular docking to analyze large natural product databases.
- Chemogenomic approaches employing natural products as probes to investigate proteome functions.
- Development and application of binding affinity fingerprints for characterizing small molecules and proteins.
Main Results:
- Virtual screening based on molecular docking has proven effective in identifying active compounds from natural products.
- Natural products serve as ideal probes in chemogenomics for target discovery and characterization.
- Binding affinity fingerprints are powerful tools for linking genomic data with natural product bioactivity.
Conclusions:
- Virtual screening is an efficient strategy for discovering bioactive compounds from structurally diverse natural products.
- Chemogenomics, leveraging natural products, offers a promising avenue for novel drug target identification.
- Integrating virtual screening and chemogenomics enhances the discovery pipeline for new therapeutics from natural sources.