DD-GUI: a graphical user interface for deep learning-accelerated virtual screening of large chemical libraries (Deep Docking).

Journal: Bioinformatics (Oxford, England)
Published Date: Jan 27, 2022

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.

Authors

  • Jean Charle Yaacoub
    Vancouver Prostate Centre, Department of Urologic Sciences, The University of British Columbia, Vancouver, BC V6H 3Z6, Canada.
  • James Gleave
    Vancouver Prostate Centre, Department of Urologic Sciences, The University of British Columbia, Vancouver, BC V6H 3Z6, Canada.
  • Francesco Gentile
    Vancouver Prostate Centre, Department of Urologic Sciences, The University of British Columbia, Vancouver, BC V6H 3Z6, Canada.
  • Abraham Stern
    NVIDIA Corporation, Santa Clara, CA 95051, USA.
  • Artem Cherkasov
    Vancouver Prostate Centre, Department of Urologic Sciences , Faculty of Medicine, University of British Columbia , 2660 Oak Street , Vancouver , British Columbia V6H 3Z6 , Canada.

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