3D pharmacophore signatures and fingerprints
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May 8, 2025 - Python
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pharmacophore
Here are 20 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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Feb 9, 2026 - Jupyter Notebook
PyRod - Tracing water molecules in molecular dynamics simulations
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Oct 31, 2025 - 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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Jan 28, 2026 - Python
Generate Simple Pharmacophore Models with RDKit
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Mar 10, 2026 - Jupyter Notebook
PhoreGen: Pharmacophore-Oriented 3D Molecular Generation towards Efficient Feature-Customized Drug Discovery https://www.nature.com/articles/s43588-025-00850-5
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Jan 26, 2026 - Python
Consensus pharmacophore for Drug Design
cheminformatics protein-structure computational-biology computational-chemistry drug-repurposing drug-design pharmacophore pharmacophore-modelling
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Aug 22, 2025 - Jupyter Notebook
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
AutoCorrelation of Pharmacophore Features
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Feb 25, 2025 - OCaml
Pharmacophores Study Group
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Jun 2, 2021
de novo generation of synthetically feasible structures matching a 3D pharmacopohre model
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Mar 17, 2026 - Python
Claude Plugin for CompChem , Drug Discovery & Organic Chemistry reasoning
bioinformatics chemistry nextflow cheminformatics computational-chemistry drug-discovery docking rdkit smiles organic-chemistry qsar pharmacophore molecular-modeling admet ai-agent claude-code claude-skills claude-plugin
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Mar 15, 2026 - Python
Hardware accelerator for comparing molecule fingerprints.
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Oct 21, 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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