Bio Mega Server

Dashboard Workspace Tools Jobs

GPU backend: Boltz-2 submits through the Slurm/Singularity runner adapter. Other tools stay visible until their adapters are configured.

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Protein Ligand Docking

FlowDock

1-5 minutesPaperCodeNeed >5GB

Protein ligand docking and affinity prediction

Details Paper Code

Job Name

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EXAMPLES

PDB File *Sequence *SMILES *

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

PLACER

Protein-ligand docking

Protein Ligand Docking

Autodock Vina

Protein-ligand docking

Protein Ligand Docking

DiffDock

Protein-ligand docking with diffusion models

Protein Ligand Docking

SurfDock

Surface-informed diffusion model for protein-ligand docking

Protein Ligand Docking

Smina

Modified AutoDock, (unconventional) small molecule docking

Protein Ligand Docking