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SUMMARY Deep learning (DL) can significantly accelerate virtual screening of ultra-large chemical libraries, enabling the evaluation of billions of compounds at a fraction of the computational cost and time required… Click to show full abstract
SUMMARY Deep learning (DL) can significantly accelerate virtual screening of ultra-large chemical libraries, enabling the evaluation of billions of compounds at a fraction of the computational cost and time required by conventional docking. Here we introduce DD-GUI, the graphical user interface for such DL approach we have previously developed, termed Deep Docking (DD). The DD-GUI allows for quick setups of large-scale virtual screens in an intuitive way, and provides convenient tools to track the progress and analyze the outcomes of a drug discovery project. AVAILABILITY AND IMPLEMENTATION DD-GUI is freely available with an MIT license on GitHub at https://github.com/jamesgleave/DeepDockingGUI. SUPPLEMENTARY INFORMATION Supplementary data are available at Bioinformatics online.
Journal Title: Bioinformatics
Year Published: 2022
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