Predict the binding affinity of protein-protein complexes from structural data
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Sep 2, 2025 - Python
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binding-affinity
Here are 32 public repositories matching this topic...
PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence data
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Jun 18, 2024 - Jupyter Notebook
Affinity Protein-Protein Transformers—State of the art protein-protein binding affinity in seconds!
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Feb 18, 2025 - Python
The official implementation of DiffAbXL benchmarked in the paper "Exploring Log-Likelihood Scores for Ranking Antibody Sequence Designs", formerly titled "Benchmarking Generative Models for Antibody Design".
log-likelihood graph-neural-networks diffusion-models binding-affinity in-silico-design generative-ai antibody-design llm-models
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Jun 11, 2025 - Python
Dataset with quantitative binding scores of scFv-format antibodies against SARS-CoV-2 target peptide
machine-learning dataset antibody representation-learning antibody-sequences binding-affinity sars-cov-2
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Mar 30, 2023
Predicting the effect of mutations on protein stability and protein binding affinity using pretrained neural networks and a ranking objective function.
bioinformatics protein-structure protein mutations protein-stability variant-effect-prediction binding-affinity
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Mar 29, 2021 - Jupyter Notebook
Official Implementation of CompassDock
drug-discovery molecular-biology protein-ligand-interactions molecular-docking drug-target-interactions binding-affinity
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Oct 8, 2024 - Python
NeuralMD for protein-ligand binding simulation
binding molecular-dynamics protein molecular-dynamics-simulation md ligand binding-affinity protein-ligand-binding
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Jan 11, 2025 - Python
Predict binding affinity of ligand-protein complexes using Graph Neural Networks. The model is implemented using PyTorch Geometric and based on the method in "Predicting drug-target interaction using 3D structure-embedded graph representations from graph neural networks"
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Nov 26, 2022 - Python
data-science bioinformatics cheminformatics proteins network-science data-harmonization binding-affinity chemical-compounds
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Sep 24, 2024 - Jupyter Notebook
Generate customized voxel representations of protein-ligand complexes using GPU.
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May 25, 2025 - Python
Predicting the effect of mutations on protein stability and protein-protein interaction affinity.
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Mar 29, 2021 - Python
Repository for the Taba tool
python machine-learning scikit-learn protein-ligand-docking protein-ligand-interactions mass-spring-systems binding-affinity scoring-function-space
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Oct 12, 2024 - Python
Comprehensive ensembling of protein-ligand structure and affinity prediction methods (CASP16)
deep-learning drug-discovery protein-ligand-interactions diffusion-model binding-affinity pose-prediction flow-matching
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Mar 19, 2025 - Jupyter Notebook
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
Predicts the dissociation coefficients between drug-protein (target) pairs using molecular fingerprints and physicochemical protein properties.
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Apr 19, 2023 - Jupyter Notebook
Final Project of Deep Learning for Healthcare Spring 2022 - Reproducing DeepDTA
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May 8, 2022 - Jupyter Notebook
TAG-DTA: Binding Region-Guided Strategy to Predict Drug-Target Affinity Using Transformers
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Sep 12, 2023 - Python
Molecule oracle for predicting clinical viability from binding affinity and historical clinical trial data.
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Nov 8, 2024 - Python
Data analysis workflow for proteomics mass spectrometry featuring bayesian deconvolution and various downstream analyses.
drug-discovery proteomics mass-spectrometry lc-ms deconvolution ms protein-binding covalent-ligand binding-affinity covalent-drug
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Aug 30, 2025 - R
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