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Exploring Polypharmacology in Drug Design
Patricia Saenz-Méndez1,2, Leif A Eriksson3
1Department of Chemistry and Molecular Biology, University of Gothenburg, Gothenburg, Sweden. psaenz@fq.edu.uy.
Methods in Molecular Biology (Clifton, N.J.)
|July 25, 2018
Summary
The magic shotgun approach recognizes that drugs can affect multiple targets. This study introduces inverse docking, a computational method to find compounds effective against several biological targets simultaneously.
Area of Science:
- Pharmacology and Computational Chemistry
- Drug Discovery and Development
Background:
- The "magic shotgun" concept acknowledges that single compounds can interact with multiple biological targets.
- Understanding polypharmacology is crucial for modern structure-based drug design.
- Existing computational tools are being developed to address polypharmacology.
Purpose of the Study:
- To present a computational protocol for identifying compounds with activity against multiple biological targets.
- To introduce and validate the inverse docking approach for drug discovery.
Main Methods:
- Development of a computational protocol based on inverse docking.
- Application of the protocol to screen for compounds targeting multiple biological entities.
Main Results:
- The inverse docking protocol successfully identifies promising drug candidates.
- Demonstration of the protocol's utility in exploring polypharmacology.
Conclusions:
- Inverse docking is an effective computational strategy for structure-based drug design.
- This approach facilitates the discovery of compounds with polypharmacological activity.
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