ayushnoori/molecule-synthesis
Multi-objective generative AI for designing novel brain-targeting small molecules.
This project helps medicinal chemists and drug discovery scientists accelerate the design of new drugs for brain disorders. It takes desired properties like blood-brain barrier permeability and binding to a specific target (like the dopamine D2 receptor), and computationally generates a library of novel, synthesizable small molecules that fit these criteria. The output is a list of candidate molecules with predicted properties for experimental testing.
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Use this if you need to discover new, brain-targeting small molecules that not only cross the blood-brain barrier but also bind effectively to a specific target and have a favorable safety profile.
Not ideal if you are looking for a general-purpose molecule generator without specific biological targets or an interest in central nervous system therapeutics.
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Feb 08, 2024
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