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Molecular Docking in Faraday

Faraday provides seamless molecular docking capabilities to predict how your compounds will bind to target proteins. With integrated DiffDock and gnina engines, Faraday can handle the entire docking workflow for you — no manual setup, configuration, or technical expertise required. Simply provide your molecules and target, and Faraday takes care of the rest.

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Automated Docking Workflow

Faraday can handle docking for you with DiffDock and gnina — no manual setup required. The platform automatically manages protein preparation, ligand conformational sampling, binding site identification, and pose scoring to deliver reliable binding predictions. Key features include:
  • DiffDock integration – State-of-the-art AI-powered docking
  • GNINA support – Deep learning-enhanced scoring
  • Automated workflows – No technical setup needed
  • Flexible input formats – SMILES strings or molecule names
  • Target flexibility – Works with protein names or structures
Sample prompts:
  • Dock [SMILES strings or molecule names] to [target name]
  • Predict binding affinity of this compound to EGFR: [SMILES]
  • How does imatinib bind to BCR-ABL?
  • Dock these molecules to the active site of CDK2
  • Compare binding poses of aspirin and ibuprofen to COX-2

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Example:

Dock imatinib and nilotinib to BCR-ABL kinase

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Try it out

Try it for yourself on the platform