arneschneuing/DiffSBDD
A Euclidean diffusion model for structure-based drug design.
This tool helps drug discovery scientists design new drug-like molecules that fit precisely into a protein's binding pocket. You provide a protein structure and optionally a reference ligand or specific residues, and it generates potential new small molecules as SDF files. Medicinal chemists, computational chemists, and researchers in drug design would use this for early-stage lead generation and optimization.
488 stars. No commits in the last 6 months.
Use this if you need to rapidly generate novel molecular structures that are complementary to a specific protein binding site, or to modify existing molecular fragments for improved properties.
Not ideal if you are looking for a simple, graphical interface for drug discovery without any command-line interaction or if your primary goal is not structure-based drug design.
Stars
488
Forks
119
Language
Python
License
MIT
Category
Last pushed
Jun 25, 2025
Commits (30d)
0
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