GaudiMM: A modular optimization platform for molecular design
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May 10, 2024 - Python
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protein-ligand-docking
Here are 15 public repositories matching this topic...
Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.
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Feb 29, 2024 - Python
[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
A novel approach to pose selection in protein-ligand docking based on graph theory.
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Nov 22, 2016 - Python
LigTMap currently supports prediction for 17 protein target classes that include 6000+ protein targets.
protein-ligand-docking computational-chemistry drug-discovery drug-repurposing target-prediction computer-aided-drug-design
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Feb 20, 2021 - Python
A python script for PyMol to make protein-ligand interaction images.
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Apr 1, 2025 - Python
A toolkit for predicting the binding mode of small molecules interacting with proteins based on interfacial rigidification, as assessed by graph theoretic constraint counting on the covalent and noncovalent bond network. Raschka et al. (2016) Proteins: Structure, Function, and Bioinformatics
python bioinformatics protein-structure protein-ligand-docking computational-biology biological-data-analysis virtual-screening
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Nov 22, 2016 - Python
Protein Recognition Index (PRI), measuring the similarity between H-bonding features in a given complex (predicted or designed) and the characteristic H-bond trends from crystallographic complexes
bioinformatics protein-ligand-docking computational-biology protein-ligand-interactions scoring-algorithm
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Feb 6, 2018 - 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
NRGsuite is a PyMOL plugin (GUI) for FlexAID
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Jul 7, 2023 - Python
PIAWeb - a graphical web interface for PIA
docker frequency protein-ligand-docking scoring drug-discovery docking drug-design protein-ligand-interactions streamlit
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Nov 24, 2022 - Python
Analysis on the number of non-hydrogen atomic contacts between a ligand and each of specified residues on the protein following molecular docking of multiple ligands to a protein structure.
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Nov 24, 2021 - Python
The NRGsuite is a PyMOL plugin (GUI) for FlexAID
protein-ligand-docking protein-ligand-interactions protein-ligand-binding-conformation molecular-docking
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Feb 15, 2022 - Python
Protein Ligand Abstraction and Hydrogenization tool. A cheminformatic tool that separate protein and ligand from the PDB file, fix the bond order of the ligand, protonate protein and ligand separately, then write them to separate file.
protein-ligand-docking command-line-tool pdb-file-processing cheminformatics-software protein-preparation ligand-preparation protein-protonation ligand-protonation
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Jan 18, 2025 - Python
hSTING-ExcB protein-ligand docking
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Jun 1, 2023 - Python
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