Codebase and CLI for PLAPT: A state-of-the-art protein-ligand binding affinity model for drug discovery
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Updated
Sep 20, 2024 - Mathematica
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protein-ligand-binding-affinity
Here are 5 public repositories matching this topic...
[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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Updated
Sep 6, 2024 - 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 15, 2024 - 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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Updated
Feb 15, 2024 - 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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Updated
Nov 24, 2021 - Python
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