molML/s4-for-de-novo-drug-design
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
This project helps medicinal chemists and computational drug designers accelerate the discovery of new drug candidates. By training a chemical language model on existing molecular structures, you can generate novel molecules optimized for specific biological targets. You provide a dataset of molecules, and the system outputs new, potentially bioactive molecular designs.
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Use this if you are a drug discovery scientist looking to computationally design new molecules for specific therapeutic targets.
Not ideal if you do not have access to molecular datasets or are not familiar with computational drug design workflows.
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MIT
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Last pushed
Aug 01, 2024
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