DiffSBDD and keypoint-diffusion
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 keypoint-diffusion
Dunni3/keypoint-diffusion
A diffusion model for structure-based drug design with faster inference from learned representations of protein structure.
This project helps medicinal chemists and drug designers accelerate the crucial step of generating new potential drug molecules that can bind effectively to a specific protein target. You provide the protein's structure (PDB or mmCIF file) and the desired binding site location, and it outputs a set of optimized 3D molecular structures designed to fit that site. It's a tool for researchers working on novel drug discovery.
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