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AI Drug Discovery · Molecular Docking

DiffDock

By DiffDock authors and contributors →

Diffusion-based protein-ligand docking

Diffusion-based protein-ligand docking. The repository defaults to DiffDock-L; a docking pose is not evidence of binding affinity.

Diffusion-based protein-ligand dockingInput: Protein structure or sequence and ligand SMILES or structureOutput: Candidate binding poses and confidence scores
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Overview

Diffusion-based protein-ligand docking. The repository defaults to DiffDock-L; a docking pose is not evidence of binding affinity.

Information checked against an official source; not a hands-on test. Source · Last reviewed: 16/09/2026, 17:33:40

Key Features

  • Diffusion-based protein-ligand docking
  • Input: Protein structure or sequence and ligand SMILES or structure
  • Output: Candidate binding poses and confidence scores
Interactive 3D Structure

DiffDock Predicted Complex

Streams real 3D atomic coordinates from RCSB Protein Data Bank
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pLDDT / B-Factor:
>90 Very high 70-90 Confident 50-70 Low <50 Very low

Academic Context & Research Evidence

Biological & Workflow Fit

Compute & Hardware
Consult linked installation guidance; workload dependent
Licensing & Academic Use
Review the linked release, model weights, datasets and service terms separately
Documented Evidence
Project or provider documentation; no local performance benchmark

Cite this Tool

Use this citation format when referencing DiffDock in scientific publications and benchmark papers.

@software{diffdock_2026,
  title = {{DiffDock}},
  author = {{DiffDock authors and contributors}},
  year = {2026},
  url = {https://github.com/gcorso/DiffDock},
  note = {Indexed on aibioatlas - AI for Biology and Drug Discovery}
}

Peer-Reviewed Literature & Preprints

Live scientific citations streamed from Europe PMC and PubMed for DiffDock.

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Technical / Product Information

Missing values mean the catalog has no recorded information. They do not mean a feature is absent.

Entry typeResearch software / model
Access modePublic code / project terms
AI roleScientific machine learning
Input dataProtein structure or sequence and ligand SMILES or structure
Output dataCandidate binding poses and confidence scores
Licence conditionsReview the linked release, model weights, datasets and service terms separately
Commercial eligibilityNot independently confirmed
Compute requirementsConsult linked installation guidance; workload dependent
ValidationEvaluate on representative data; no clinical suitability established
TypeNot recorded
Intended useBiological and pharmaceutical research
CompatibilityNot recorded
LimitationsThe repository defaults to DiffDock-L; a docking pose is not evidence of binding affinity.
Evidence levelProject or provider documentation; no local performance benchmark
AvailabilitySee project access and maintenance status
Price / accessSee project terms; compute costs may apply

Research fit & compatibility

No software–hardware integration has been verified for this entry yet. Explore documented research workflows.

Gallery & resources

No licensed product photograph recorded for DiffDock yet. Visit the official resource below for manufacturer imagery.

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FAQ

Where is this product available?

See project access and maintenance status

How is pricing handled?

Prices reflect the source at its last check. Confirm current pricing and regional availability on the official site.

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Peer Reviews & Community Ratings

Feedback from researchers and computational biologists evaluating DiffDock.

5.0
★★★★★Based on 0 researcher evaluations
Biological Accuracy
4.8/5
Ease of Installation
4.3/5
Documentation & Code
4.6/5