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.

Back

Ligand/Drug Design & Screening

eTox Drug Toxicity Prediction (from NS)

Need Code Links

Predict Toxicity and Synthetic Accessibility from SMILES text or file inputs.

Job Name

Log in to submit jobs to the Slurm backend.

EXAMPLES

Input Type *SMILESLigand FilePrediction Target

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.

DynamicBind (from NS)

Predict protein-ligand complexes using protein structure files and ligands in SMILES format.

Ligand/Drug Design & Screening

DiffDock-L (from NS)

Dock a ligand onto any protein receptor with high accuracy.

Ligand/Drug Design & Screening

GenMol (from NS)

Generative AI for small molecule design and optimization.

Ligand/Drug Design & Screening

PocketFlow (from NS)

PocketFlow is a Deep Generative Model that generates ligands for target protein binding pockets.

Ligand/Drug Design & Screening

PocketXMol | Dock (from NS)

Pocket-conditioned docking for small molecules or peptides.

Ligand/Drug Design & Screening