ligand
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P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.
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Mar 11, 2025 - Groovy
A Consensus Docking Plugin for PyMOL
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Jun 10, 2024 - Python
Python snippets for PyMOL to be run in Jupyterlab via the jupyterlab-snippets-multimenus extension.
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May 9, 2024 - HTML
3D diverse conformers generation using rdkit
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Mar 10, 2022 - Python
AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.
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Apr 5, 2024 - Python
Chemoinformatics tool for ligand-based virtual screening
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Jan 11, 2023 - OCaml
A program analyzing 3D protein structures from PDB to generate 2D binding motifs
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Jul 18, 2021 - Python
AutoCorrelation of Pharmacophore Features
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Mar 6, 2023 - OCaml
Web application for protein-ligand binding sites analysis and visualization
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Jan 9, 2023 - JavaScript
NeuralMD for protein-ligand binding simulation
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Jan 11, 2025 - Python
User friendly molecular dynamics simulation combining GROMACS and Google Colab: A complete guide
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Dec 19, 2024 - Jupyter Notebook
ligand-based virtual screening with consensus queries
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Oct 27, 2023 - OCaml
Molecular Mechanics in OCaml
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Jan 20, 2025 - OCaml
EleKit2 computes the electrostatic complementarity between a docked ligand and its protein receptor
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Nov 27, 2019 - Python
Project examing sparse deep learning architectures for ligand classification.
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Oct 29, 2024 - Jupyter Notebook
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