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- Title
DD-GUI: a graphical user interface for deep learning-accelerated virtual screening of large chemical libraries (Deep Docking).
- Authors
Yaacoub, Jean Charle; Gleave, James; Gentile, Francesco; Stern, Abraham; Cherkasov, Artem
- 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.
- Subjects
CHEMICAL libraries; GRAPHICAL user interfaces; DOCKS; DEEP learning
- Publication
Bioinformatics, 2022, Vol 38, Issue 4, p1146
- ISSN
1367-4803
- Publication type
Article
- DOI
10.1093/bioinformatics/btab771