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Ligand efficiency indices for effective drug discovery.
1Center for Pharmaceutical Biotechnology, Molecular Biology Research Building, Room 3152, University of Illinois at Chicago, 900 So. Ashland St. m/c 870, Chicago, IL 60607-7173, USA;
Expert Opinion on Drug Discovery
|March 15, 2013
Summary
Ligand efficiency metrics help optimize drug discovery by evaluating molecular properties. Integrating these concepts enhances structure-based drug design for more effective lead selection and development.
Area of Science:
- Medicinal Chemistry
- Computational Drug Design
- Pharmacology
Background:
- Drug discovery involves optimizing numerous physicochemical, toxicological, and bioavailability parameters.
- Structure-based methodologies are crucial but face challenges with biological complexities.
- Physicochemical properties of novel chemical entities undergo intense scrutiny during development.
Purpose of the Study:
- To introduce and discuss generalized concepts of ligand efficiency.
- To review preliminary results and trends using ligand efficiencies.
- To explore the integration of ligand efficiency into structure-based drug design.
Main Methods:
- Concept of ligand efficiency (binding energy/non-hydrogen atoms) for fragment and lead optimization.
- Generalized ligand efficiency metrics considering efficiency per dalton and polar surface area.
- Review of preliminary data and trends from applying ligand efficiency guides.
Main Results:
- Ligand efficiency provides a useful guide for optimizing fragment and lead selection.
- Generalized ligand efficiency concepts offer broader applicability.
- Preliminary results indicate positive trends when using ligand efficiencies.
Conclusions:
- Ligand efficiency metrics are valuable tools for optimizing drug discovery processes.
- Integration with structure-based design can enhance robustness and effectiveness.
- Future applications hold promise for guiding drug discovery more efficiently.
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