jssweller/DrugHIVE
DrugHIVE: Structure-based drug design with a deep hierarchical generative model
This tool helps computational chemists and medicinal chemists accelerate early-stage drug discovery. It takes the 3D structure of a protein target and generates novel small molecules that are predicted to bind effectively. DrugHIVE creates diverse ligand candidates, enabling exploration of chemical space for potential new therapeutics.
111 stars. No commits in the last 6 months.
Use this if you need to rapidly generate and optimize new drug-like molecules that bind to a specific protein target.
Not ideal if you primarily need to screen existing large libraries of compounds or require detailed simulations beyond initial binding prediction.
Stars
111
Forks
16
Language
Python
License
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Last pushed
Oct 31, 2024
Commits (30d)
0
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