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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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DOCKweb: a web-based GUI platform for molecular modeling with DOCK6

Steven Pak1, Brock T Boysan2, William J Allen3

  • 1Department of Pharmacological Sciences, Stony Brook University, Stony Brook, NY, 11794, USA.

Journal of Computer-Aided Molecular Design
|July 6, 2026
PubMed
Abstract

Keywords:
Computer-aided drug designDOCK6De novo designGraphical-user interfaceMolecular modelingVirtual screeningWeb application

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