lee-jwon/BInD
Official repository for BInD (Bond and Interaction generating Diffusion model)
This tool helps computational chemists and drug designers invent new drug candidates. By taking the 3D structure of a protein's binding pocket as input, it generates novel small molecules that are designed to fit and interact effectively with that pocket. This accelerates the early stages of drug discovery by proposing potential compounds for further investigation.
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Use this if you need to rapidly generate a diverse set of novel small molecule structures that are specifically tailored to a target protein's binding site.
Not ideal if you need to refine or optimize existing lead compounds, as its primary function is de novo generation rather than modification.
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Language
Python
License
MIT
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Last pushed
Jul 24, 2025
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