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Updated: Oct 17, 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

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Navigating Chemical Space by Interfacing Generative Artificial Intelligence and Molecular Docking

Ziqiao Xu1, Orrette R Wauchope2, Aaron T Frank3

  • 1Chemistry Department, University of Michigan, 930 North University Avenue, Ann Arbor, Michigan 48109, United States.

Journal of Chemical Information and Modeling
|October 11, 2021
PubMed

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