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Updated: Oct 3, 2025

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

Editorial: Advances in Molecular Docking and Structure-Based Modelling

Joseph Rebehmed¹, Alexandre G de Brevern², Ramanathan Sowdhamini^3,4,5

¹Department of Computer Science and Mathematics, Lebanese American University, Beirut, Lebanon.

Frontiers in Molecular Biosciences

|February 14, 2022

Summary

No abstract available in PubMed .

Keywords:

docking drug design molecular dynamics simulation structure modeling structure-function relationship

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