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Updated: Feb 16, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
Network-based technologies for early drug discovery
Chris Fotis1, Asier Antoranz2, Dimitris Hatziavramidis1
1National Technical University of Athens, Athens, Greece.
Abstract:
Although the traditional drug discovery approach has led to the development of many successful drugs, the attrition rates remain high. Recent advances in systems-oriented approaches (systems-biology and/or pharmacology) and 'omics technologies has led to a plethora of new computational tools that promise to enable a more-informed and successful implementation of the reductionist, one drug for one target for one disease, approach. These tools, based on biomolecular pathways and interaction networks, offer a systematic approach to unravel the mechanism(s) of a disease and link them to the chemical space and network footprint of a drug. Drug discovery can draw upon this holistic approach to identify the most-promising targets and compounds during the early phases of development.
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