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Updated: Jul 22, 2025

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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pyCaverDock: Python implementation of the popular tool for analysis of ligand transport with advanced caching and

Ondrej Vavra1,2, Jakub Beranek3, Jan Stourac1,2

  • 1Loschmidt Laboratories, Department of Experimental Biology and RECETOX, Faculty of Science, Masaryk University, 625 00 Brno, Czech Republic.

Bioinformatics (Oxford, England)
|July 20, 2023
PubMed
Abstract

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