DiffSBDD and DiffLinker
About DiffSBDD
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.
About DiffLinker
igashov/DiffLinker
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
This project helps medicinal chemists and drug discovery scientists design new molecules to connect existing molecular fragments. You provide the 3D structures of two or more disconnected molecular fragments (and optionally, a protein binding pocket), and the tool generates a new linker molecule that bridges them. This allows researchers to explore novel chemical structures for drug candidates and materials science applications.
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