Use DiffDock-L

Official Neurosnap webserver for accessing DiffDock-L online.

Molecular Docking Drug Design

Overview

DiffDock-L is the newer and better version of DiffDock, a state of the art method for molecular docking and drug binding structure prediction. This service uses DiffDock-L and AutoDock VINA to predict protein-ligand interactions with high accuracy.

Neurosnap Overview

The DiffDock-L online webserver allows anybody with a Neurosnap account to run and access DiffDock-L, no downloads required. Information submitted through this webserver is kept confidential and never sold to third parties as detailed by our strong terms of service and privacy policy.

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Features

  • Utilizes the improved DiffDock-L implementation.
  • Predict ligand binding to a protein target of interest.
  • Can be used for drug design as well as domain identification.
  • Includes an interactive 3D protein viewer with the docked ligand.

Job Note

Provide a name or description for your job to help you organize and track its results. This input is solely for organizational purposes and does not impact the outcome of the job.

Configuration & Options

Service Inputs

The PDB file containing the receptor protein structure to predict protein-ligand complexes with. Input receptor must be under 2048 amino acids. For best results ensure your structure is under 1022 amino acids as DiffDock-L was not trained on proteins exceeding 1022 amino acids. DiffDock does not currently support small molecules, ligands, and nucleotides within the receptor structure.

The chemical structure of the ligand you want to bind. For PDB files ensure that your protein/peptide is 40 residues or less and only contains a single chain / molecule. For SMILES inputs ensure that Local Only is not checked as the position SMILES defined molecules are ambiguous.

The number of samples/predictions for the model to produce. Larger amounts will result in greater wait times, but more comprehensive results (recommended).

Ready to submit your job?

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