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 9 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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Jul 4, 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
Binding affinity prediction for drug discovery
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Jul 19, 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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Feb 7, 2025 - R
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 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
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