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FyreFlySystems

Docking

Place a small molecule into a protein.

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Abstract 3D render of translucent glass droplets on thin stems, floating against a dark blue ground Google DeepMind / Pexels ↗

Models in this category

DiffDock

Predicts how a small molecule binds to a protein: it samples ligand poses with a diffusion process and ranks them by confidence.

Takes
  • Protein structure (PDB)
  • Ligand as SDF, MOL2 or SMILES
Returns
  • Docked poses (SDF)
  • Confidence per pose
Per job
1–20 poses · 1–100 diffusion steps
Confidence
DiffDock’s own pose score; higher means more reliable
Built · served by
MIT CSAIL · NVIDIA BioNeMo NIM
Reference
Paper ↗