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Structure-based virtual screening for drug discovery: principles, applications and recent advances
Evanthia Lionta, George Spyrou, Demetrios K Vassilatis
1Biomedical Research Foundation of the Academy of Athens, 4 Soranou Ephessiou, 11527 Athens, Greece. zcournia@bioacademy.gr.
Current Topics in Medicinal Chemistry
|September 30, 2014
Summary
Structure-based drug discovery (SBDD) accelerates drug development using target structures. This review details virtual screening (VS) methods and their success in identifying potent inhibitors, including novel protocols for kinase and nuclear receptor targets.
Area of Science:
- Computational chemistry and structural biology
- Drug discovery and medicinal chemistry
Background:
- Structure-based drug discovery (SBDD) offers a rational approach to drug design, improving efficiency over traditional methods by leveraging target 3D structures.
- Understanding disease at a molecular level is crucial for effective drug development.
Purpose of the Study:
- To review the principles and applications of Virtual Screening (VS) within SBDD.
- To discuss recent advancements, success stories, and limitations of structure-based virtual screening (SBVS).
- To present novel VS protocols for enhancing inhibitor selectivity.
Main Methods:
- Detailed examination of VS procedures: receptor/library pre-processing, docking, scoring, and post-processing.
- Discussion of advanced techniques: ensemble docking, induced fit, and consensus docking.
- Development and application of new VS protocols focusing on inhibitor selectivity for specific targets.
Main Results:
- SBVS has successfully identified inhibitors with nanomolar (nM) potency.
- Review highlights trends in library design and limitations of current SBVS methods.
- Two new protocols demonstrate success in discovering micromolar inhibitors for mutant PI3Kα and selective binders for RXRα.
Conclusions:
- SBVS is a powerful tool for efficient lead discovery and optimization.
- Advanced VS strategies and novel protocols can significantly enhance the discovery of selective and potent drug candidates.
- The presented protocols offer promising avenues for targeting kinases and nuclear receptors.
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