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Protein Ligand Docking

GNINA

secondsPaperCodeNeed >5GB

Molecular docking with deep learning

Job Name

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EXAMPLES

Protein File *Ligand File *Box Center X *Box Center Y *Box Center Z *Width *Height *Depth *

CNN Scoring Whole ProteinExhaustiveness Score Only

Readiness

Readiness: Need >5GB
Smoke: passed
Artifacts: passed
Production: not_started
Storage: >5
Strategy: large shared SIF/database/model bundle phase
Next: Defer to large-model/database phase or allow larger shared storage bundle.

large model weights, structure DBs, docking/MD assets, or GPU stack likely >5GB

Protein-ligand docking

Protein-ligand docking

Protein-ligand docking with diffusion models

Surface-informed diffusion model for protein-ligand docking

Modified AutoDock, (unconventional) small molecule docking