pfizer-opensource/e3moldiffusion
Research repository for diffusion based structure based drug design
This project helps drug discovery scientists design new drug molecules that fit specifically into a target protein's binding pocket. You provide a protein structure, and it generates potential new drug candidates (ligands) that are predicted to bind effectively. This tool is ideal for medicinal chemists and computational biologists exploring novel chemical entities for drug development.
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Use this if you need to rapidly generate and evaluate diverse novel molecular structures tailored to a specific protein binding site.
Not ideal if you need to optimize an existing molecule or perform general virtual screening without focusing on de novo generation within a pocket.
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27
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3
Language
Jupyter Notebook
License
Apache-2.0
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Last pushed
Mar 12, 2025
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0
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