ppjian19/PhoreGen
PhoreGen: Pharmacophore-Oriented 3D Molecular Generation towards Efficient Feature-Customized Drug Discovery https://www.nature.com/articles/s43588-025-00850-5
PhoreGen helps medicinal chemists and drug discovery scientists efficiently design new drug molecules. You provide a pharmacophore model, which represents the essential 3D features needed for a molecule to bind to a target, and it generates diverse, chemically sound 3D molecules that precisely match those features. This tool is for researchers focused on lead optimization or de novo drug design.
Use this if you need to generate novel 3D molecular structures that are specifically tailored to interact with a particular biological target based on defined pharmacophore constraints.
Not ideal if you are looking for a tool to predict molecular properties without generating new structures, or if you don't work with 3D pharmacophore models.
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28
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3
Language
Python
License
MIT
Category
Last pushed
Jan 26, 2026
Commits (30d)
0
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