Full automation of relative protein-ligand binding free energy calculations in GROMACS
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Updated
May 3, 2021 - Python
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ligand-binding
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ProteinReDiff: Complex-based ligand-binding proteins redesign by equivariant diffusion-based generative models
protein protein-design protein-representation-learning diffusion-models ligand-binding equivariant-network
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Nov 25, 2024 - Python
Prediction of Absolute Ligand-Protein Binding Affinity
python deep-neural-networks random-forest pdb scikit-learn smf fingerprint protein csar knime-analytics-platform binding-affinity ligand-binding knime-workflow protein-pdb-files ichem astex
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Jun 2, 2021 - Jupyter Notebook
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