3D pharmacophore signatures and fingerprints
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May 8, 2025 - Python
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pharmacophore
Here are 18 public repositories matching this topic...
Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
machine-learning deep-learning drug-discovery virtual-screening instance-segmentation pharmacophore pharmacophore-modelling
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Jul 15, 2025 - Python
implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
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Mar 30, 2025 - Jupyter Notebook
PyRod - Tracing water molecules in molecular dynamics simulations
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Jan 5, 2021 - Python
Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
virtual-screening pharmacophore geometric-deep-learning conformation-generation metalloenyzme target-fishing
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Jun 12, 2025 - Python
AutoCorrelation of Pharmacophore Features
autocorrelation ligand virtual-screening pharmacophore ocaml-program binding-site ligand-binding-site
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Mar 6, 2023 - OCaml
Updated version of Silicos-it's pharmacophore-based alignment tool (Align-it)
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Jan 26, 2022 - Jupyter Notebook
Python API for Pharmer
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Jun 14, 2019 - HTML
Consensus pharmacophore for Drug Design
cheminformatics protein-structure computational-biology computational-chemistry drug-repurposing drug-design pharmacophore pharmacophore-modelling
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May 29, 2025 - Jupyter Notebook
Generate simple pharmacophore models from RDKit
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Jul 25, 2025 - Jupyter Notebook
PhoreGen: Pharmacophore-Oriented 3D Molecular Generation towards Efficient Feature-Customized Drug Discovery
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May 29, 2025 - Python
Pharmacophores Study Group
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Jun 2, 2021
AutoCorrelation of Pharmacophore Features
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Feb 25, 2025 - OCaml
Hardware accelerator for comparing molecule fingerprints.
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Jul 13, 2025 - Verilog
ZincPharmer Tutorial
bioinformatics tutorial pharmacophore bioinfo zincpharmer pharmacophore-searching spdbv swiss-pdbviewer
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Sep 3, 2024 - Smarty
Locates, scores, and predicts potential areas of ligand binding using a soft-core repulsion force over a grid.
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Jan 11, 2022
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