DD-GUI: a graphical user interface for deep learning-accelerated virtual screening of large chemical libraries (Deep Docking)
BIOINFORMATICS(2022)
Abstract
A 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.
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Key words
large chemical libraries,deep docking,virtual screening,dd-gui,learning-accelerated
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