EDAPINENUT/CBGBench
Official code repository of < CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph >
This project helps medicinal chemists and computational biologists evaluate and compare different computational methods for designing new drug-like molecules that bind to specific protein targets. It takes protein pocket structures and existing chemical fragments as input, and generates novel or optimized small molecules designed to fit and interact with the target protein. Researchers involved in drug discovery and lead optimization will find this useful.
324 stars. No commits in the last 6 months.
Use this if you are developing or evaluating computational methods for generating new molecules that can bind to specific protein targets for drug discovery.
Not ideal if you are looking for a simple, off-the-shelf tool for immediate drug design without computational expertise or a need to benchmark underlying generative models.
Stars
324
Forks
38
Language
Python
License
GPL-3.0
Category
Last pushed
Sep 14, 2025
Commits (30d)
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