SeonghwanSeo/PharmacoNet
Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
This project helps medicinal chemists and drug discovery researchers identify potential drug candidates from vast chemical libraries. You provide a protein structure or a specific binding site, and it automatically generates a pharmacophore model. This model then screens extremely large databases of chemical compounds, outputting a ranked list of ligands that are most likely to bind to your target protein.
No commits in the last 6 months.
Use this if you need to rapidly evaluate and prioritize a massive number of chemical compounds for their potential to bind to a specific protein target, especially in drug discovery or lead optimization.
Not ideal if you prefer a graphical user interface (GUI) for pharmacophore modeling and virtual screening, in which case you should look into OpenPharmaco instead.
Stars
88
Forks
10
Language
Python
License
MIT
Category
Last pushed
Jul 15, 2025
Commits (30d)
0
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