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ligand-binding

Here are 3 public repositories matching this topic...

protocaller / ProtoCaller

Full automation of relative protein-ligand binding free energy calculations in GROMACS

python molecular-dynamics-simulation high-throughput gromacs free-energies ligand-binding

Updated May 3, 2021
Python

HySonLab / Protein_Redesign

Complex-based Ligand-Binding Proteins Redesign by Equivariant Diffusion-based Generative Models

protein protein-design protein-representation-learning diffusion-models ligand-binding equivariant-network

Updated Oct 31, 2024
Python

college-of-pharmacy-gachon-university / SMPLIP-Score

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

Updated Jun 2, 2021
Jupyter Notebook

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