YangLing0818/BindDM
[AAAI 2024] Binding-Adaptive Diffusion Models for Structure-Based Drug Design
This project helps medicinal chemists and drug discovery researchers generate new 3D small molecule structures that are likely to bind effectively to a specific protein target. It takes a known protein-ligand complex as input and produces novel molecular structures optimized for binding, accelerating the lead discovery process.
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Use this if you need to computationally design new drug candidates that precisely fit into the binding site of a target protein.
Not ideal if you are looking for general molecule generation without a specific protein target or if you require an ultra-fast screening method for existing libraries.
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Language
Python
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Last pushed
Mar 31, 2024
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