VSpipe-GUI, an Interactive Graphical User Interface for Virtual Screening and Hit Selection

Rashid Hussain, Andrew Scott Hackett, Sandra Álvarez-Carretero, Lydia Tabernero

Research output: Contribution to journalArticlepeer-review


Virtual screening of large chemical libraries is essential to support computer-aided drug development, providing a rapid and low-cost approach for further experimental validation. However, existing computational packages are often for specialised users or platform limited. Previously, we developed VSpipe, an open-source semi-automated pipeline for structure-based virtual screening. We have now improved and expanded the initial command-line version into an interactive graphical user interface: VSpipe-GUI, a cross-platform open-source Python toolkit functional in various operating systems (e.g., Linux distributions, Windows, and Mac OS X). The new implementation is more user-friendly and accessible, and considerably faster than the previous version when AutoDock Vina is used for docking. Importantly, we have introduced a new compound selection module (i.e., spatial filtering) that allows filtering of docked compounds based on specified features at the target binding site. We have tested the new VSpipe-GUI on the Hepatitis C Virus NS3 (HCV NS3) protease as the target protein. The pocket-based and interaction-based modes of the spatial filtering module showed efficient and specific selection of ligands from the virtual screening that interact with the HCV NS3 catalytic serine 139.

Original languageEnglish
Article number2024
JournalInternational Journal of Molecular Sciences
Issue number4
Publication statusPublished - 7 Feb 2024


  • AutoDock
  • AutoDock Vina
  • VSpipe
  • VSpipe-GUI
  • chemoinformatics
  • docking
  • drug design
  • virtual screening


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