Related Experiment Video
Updated: Jan 14, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
The rise of AlphaFold in drug design
Adrian Stecula1, Rebecca Paul1, Kevin Litchfield1
1Isomorphic Labs, London, United Kingdom.
Abstract:
The arrival of AlphaFold marked a new era in structural biology, with this transformative AI technology now reshaping the landscape of drug design. In this chapter we discuss advances across the drug design process, including target identification and validation, the acceleration of hit-finding campaigns through virtual screening, and the enablement of structure-based drug design. We explore the exciting frontiers of modulating protein-protein interactions, the rational discovery of molecular glues, and antibody drug design. While celebrating remarkable progress, we also acknowledge the current limitations of these models. This chapter offers a narrative of a rapidly evolving field, showing how AI-driven structural insights are deepening our understanding of biology and will enable the design of novel therapeutics with unprecedented precision and speed.
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