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

ABSTRACT: 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. Imp

SUBMITTER: Hussain R 

PROVIDER: S-EPMC10889202 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature