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Updated: Sep 29, 2025

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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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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Computational elucidation of allosteric communication in proteins for allosteric drug design

Duan Ni1, Yaqin Liu2, Ren Kong3

  • 1College of Pharmacy, Ningxia Medical University, Yinchuan, Ningxia Hui Autonomous Region 750004, China; State Key Laboratory of Oncogenes and Related Genes, Key Laboratory of Cell Differentiation and Apoptosis of Chinese Ministry of Education, Shanghai Jiao Tong University, School of Medicine, Shanghai 200025, China; The Charles Perkins Centre, University of Sydney, Sydney, NSW 2006, Australia.

Drug Discovery Today
|March 22, 2022
PubMed

Keywords:
Allosteric communicationAllosteric drugAllosteric regulationAllosteryComputational methods

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