jostorge/diffusion-hopping
DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping
This tool helps drug discovery researchers design new drug candidates by generating novel molecules through "scaffold hopping." You provide a target protein pocket and a reference molecule, and it generates diverse molecular structures that fit the pocket while maintaining or improving desired properties. Medicinal chemists or computational chemists would use this to explore new chemical spaces.
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Use this if you need to generate new drug-like molecules that maintain a specific binding to a protein pocket but explore different core structures.
Not ideal if you are looking for a simple tool to predict existing molecule properties or to optimize a single, known molecular structure.
Stars
36
Forks
4
Language
Python
License
MIT
Category
Last pushed
Oct 02, 2023
Commits (30d)
0
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