Code for the manuscript "Application of Protein Structure Encodings and Sequence Embeddings for Transporter Substrate Prediction".
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Updated
Jun 28, 2025 - Jupyter Notebook
Code for the manuscript "Application of Protein Structure Encodings and Sequence Embeddings for Transporter Substrate Prediction".
End-to-end pipeline for Colab-based drug discovery integrating DeepPurpose, AutoDock Vina, and OpenMM. Supports DTI, docking, MD, and FEL analysis — no HPC cluster needed.
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