HySonLab/Protein_Redesign
ProteinReDiff: Complex-based ligand-binding proteins redesign by equivariant diffusion-based generative models
This tool helps computational chemists and protein engineers design new ligand-binding proteins for drug discovery. You provide an existing protein's amino acid sequence and a ligand's SMILES string, and it generates novel protein sequences and their corresponding 3D structures predicted to bind effectively to your chosen ligand. This allows for the rapid exploration of protein modifications to optimize binding characteristics.
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Use this if you need to computationally redesign existing ligand-binding proteins to improve their interaction with specific small molecules for drug development or protein engineering applications.
Not ideal if you primarily need to predict the structure of an existing protein-ligand complex without modifying the protein, or if you are working with very large protein complexes.
Stars
39
Forks
8
Language
Python
License
MIT
Category
Last pushed
Nov 25, 2024
Commits (30d)
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