CDDLeiden/DrugEx
De Novo Drug Design with RNNs and Transformers
This tool helps computational chemists and drug discovery scientists design novel small molecules with specific desired properties. You provide a set of molecular fragments or scaffolds, and the system generates new, diverse molecules optimized for attributes like predicted affinity to a target. It's used by researchers in drug discovery and medicinal chemistry to accelerate the lead optimization process.
173 stars.
Use this if you need to efficiently explore chemical space and generate new drug-like molecules with desired characteristics for lead optimization.
Not ideal if you are looking for a simple tool to predict existing molecule properties or if you don't have a background in computational chemistry or drug design.
Stars
173
Forks
27
Language
Jupyter Notebook
License
MIT
Category
Last pushed
Feb 19, 2026
Commits (30d)
0
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