diffdock

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Diffusion-based molecular docking. Predict protein-ligand binding poses from PDB/SMILES, confidence scores, virtual screening, for structure-based drug design. Not for affinity prediction.

By tools-only schedule Updated 2/3/2026

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Install via CLI

npx skills add https://github.com/tools-only/X-Skills --skill diffdock

Repository Details

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Occupations

Medical Scientists Except Epidemiologists