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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Oct 3, 2025 - Jupyter Notebook
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deeppurpose
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Our model predicts binding affinity across a diverse set of drugs and target groups. Drug-target interaction prediction task aims to predict the interaction activity score in silico given only the accessible compound structural information and protein amino acid sequence.
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Updated
Mar 7, 2023 - Jupyter Notebook
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