Codebase and CLI for PLAPT: A state-of-the-art protein-ligand binding affinity model for drug discovery
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Mar 27, 2025 - Mathematica
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protein-ligand-binding-affinity
Here are 15 public repositories matching this topic...
GPU-accelerated protein-ligand docking with automated pocket detection, exploring through multi-pocket conditioning. Official Implementation of PocketVina
protein-ligand-docking drug-discovery molecular-biology protein-ligand-interactions protein-ligand-binding-affinity molecular-docking autodock-vina autodock-gpu p2rank quickvina quickvina-gpu
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Nov 22, 2025 - C++
[ICML 2024] Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation
protein-ligand-docking protein-ligand-interactions 3d-molecules-models protein-ligand-binding-affinity diffusion-models molecule-generation
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Sep 6, 2024 - Python
LINKER: Learning Interactions Between Functional Groups and Residues With Chemical Knowledge-Enhanced Reasoning and Explainability
machine-learning bioinformatics deep-learning artificial-intelligence neural-networks drug-discovery protein-ligand-interactions protein-ligand-binding-affinity molecular-modeling explainable-ai
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Jul 16, 2026 - Jupyter Notebook
Binding affinity prediction for drug discovery
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Aug 28, 2025 - Python
ENS-Score is machine learning-based scoring function, which applies a probabilistic approach to estimate protein-ligand binding affinity.
machine-learning bioinformatics computational-chemistry ensemble-learning protein-ligand-binding-affinity conformal-prediction bioinformatics-tool
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Feb 7, 2025 - Jupyter Notebook
R shiny app to analyse microscale thermophoresis (MST) data
data-analysis protein-ligand-interactions protein-ligand-binding-affinity protein-ligand microscale-thermophoresis
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Aug 18, 2026 - R
Winner for Kaggle competition "Predicting Protein-Ligand Interactions"
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Jan 6, 2026
🚀 Install the Affinity Universal app on Linux effortlessly with Affinity CLI, while easily managing Wine environments and installation profiles.
python cli client clipboard helper installer transformers openapi drug-discovery wine copy-paste affinity-designer affinity protein-ligand-binding-affinity state-of-the-art affinity-publisher transformer-models creative-tools
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Oct 1, 2026 - Python
Deep-ProLiPrint: A cutting-edge deep learning framework that generates compact, information-rich fingerprints from protein-ligand complexes, augmenting machine learning-driven drug discovery and molecular design.
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Apr 5, 2023 - Python
A comparative and ablation study exploring different models for protein-ligand binding affinity prediction. The model categories studied in this project include traditional machine learning, graph neural networks, and structural deep learning models.
machine-learning bioinformatics cheminformatics protein-data-bank rdkit transfer-learning uniprot bindingdb 3d-cnn protein-ligand-binding-affinity multimodal-learning graph-attention-networks graph-neural-networks pytorch-geometric molecular-graphs plip computational-drug-discovery rcsb-pdb pdbbind structural-deep-learning
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Jul 18, 2026 - Jupyter Notebook
A graphical user interface (GUI) and web application to facilitate the usage of ENS-Score.
machine-learning bioinformatics computational-chemistry ensemble-learning graphical-user-interface protein-ligand-binding-affinity conformal-prediction streamlit
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Feb 7, 2025 - Python
Ranking of all the ligands in molecular docking by their AutoDock Vina scores, an approximation to their free energy of binding to the protein.
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Nov 24, 2021 - Python
MCP_PYKINGENIE is a MCP server that provides tools for the analysis of surface-based binding kinetics data.
binding kinetics biophysics protein-ligand-interactions protein-ligand-binding-affinity biomolecular-interactions
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Aug 17, 2026 - Python
Deep neural network for protein-ligand docking and scoring with feature extraction, prediction, and benchmark results.
bioinformatics deep-learning tensorflow computational-chemistry drug-discovery virtual-screening protein-ligand-binding-affinity molecular-docking casf-2016 lit-pcba
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Apr 3, 2026 - Python
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