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Updated: Feb 7, 2026
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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
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Recent Advances on the Network Models in Target-based Drug Discovery
Wenying Yan1, Daqing Zhang1, Chen Shen2
1Center for Systems Biology, Soochow University, Suzhou 215006, China.
Current Topics in Medicinal Chemistry
|July 21, 2018
Summary
Network theory offers new approaches for system-based drug design by analyzing biological complexity. This review explores network parameters in protein structure networks and protein-protein interaction networks for next-generation drug discovery.
Area of Science:
- Computational biology
- Systems biology
- Network science
Background:
- Advancements in proteomics and systems biology necessitate novel drug discovery techniques.
- Network theory is increasingly utilized to model complex biological systems.
- Understanding biological networks is crucial for system-based drug design.
Purpose of the Study:
- To review general network parameters for describing biological systems.
- To highlight recent applications of network parameters as topological indices in drug design.
- To emphasize the integration of network models for next-generation drug discovery.
Main Methods:
- Summarized general network parameters.
- Reviewed applications in Protein Structure Networks (PSNs).
- Analyzed Protein-Protein Interaction Networks (PPINs) and Elastic Network Models (ENMs).
Main Results:
- Network models enable the development of drugs targeting allosteric effects.
- These models aid in identifying anti-cancer targets and protein interface 'hot spots'.
- Network analysis helps modulate conformational flexibility for improved drug design.
Conclusions:
- Network theory provides new paradigms for target-based drug discovery.
- Integration of network models is key to next-generation drug development.
- Topological indices derived from biological networks offer powerful tools for drug design.
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