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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Molecular Docking & Interactions

LightDock (from NS)

Need Code Links

Powerful molecular docking algorithm for proteins and nucleotides.

Job Name

Log in to submit jobs to the Slurm backend.

EXAMPLES

Receptor Structure *Ligand / Partner StructureProtein SequenceBinding Box or RestraintsNumber of SwarmsDocking Steps

Source: NeuroSnap.

Readiness

Readiness: Need Code Links
Smoke: not_tested
Artifacts: not_applicable
Production: not_started
Storage: not listed
Strategy: pause; identify upstream code
Next: Find/confirm exact upstream code link before install.

No code link in catalog; pause until upstream package/repo is identified.

ScanNet Protein Binding Site Prediction (from NS)

A geometric deep learning model for predicting binding site probability from a structure.

Molecular Docking & Interactions

Interaction Fingerprint (from NS)

Compare protein-ligand interaction fingerprints across compounds with ProLIF.

Molecular Docking & Interactions