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May 5, 2024 - Python
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protein-ligand-interaction
Here are 5 public repositories matching this topic...
Explainable Physicochemical Determinants of Protein–Ligand Binding via Non-Covalent Interactions
drug-discovery non-covalent-interactions drug-target-interaction protein-ligand-binding drug-target-affinity protein-ligand-interaction
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Mar 6, 2026 - Python
Molecular dynamics-powered hierarchical geometric deep learning framework for protein-ligand interaction
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Apr 10, 2025 - Python
Molecular docking analysis of plant-derived compounds using AutoDock Vina
computational-biology pymol drug-discovery virtual-screening thyroid autodock-vina protein-ligand-interaction structure-based-drug-design
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Mar 22, 2026
Predicting protein–ligand interactions from PDB-derived binding images using a hybrid 3D-CNN and VGG16 deep learning model.
machine-learning bioinformatics deep-learning computational-biology vgg16 3d-cnn protein-ligand-interaction image-based-learning
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Jan 28, 2026 - Jupyter Notebook
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