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VirtuDockDL: A Deep Learning-Powered Platform for Accelerated Drug Discovery through Advanced Compound Screening and Binding Prediction

  • VirtuDockDL is a Python-based platform leveraging deep learning to streamline drug discovery.
  • Utilizing a Graph Neural Network (GNN), VirtuDockDL achieved 99% accuracy on the HER2 dataset, surpassing tools like DeepChem and AutoDock Vina.
  • The platform integrates molecular graph construction, virtual screening, and compound clustering, enabling efficient identification of potential drugs and advancing AI-driven pharmaceutical research.
  • VirtuDockDL combines full automation and a user-friendly design, making it an efficient tool for advancing pharmaceutical research and addressing urgent health challenges.

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