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

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Ligand/Drug Design & Screening

PocketXMol | Small Molecule Design (from NS)

NewNeed Code Links

Pocket-conditioned small-molecule generation and fragment expansion.

Job Name

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EXAMPLES

Input Type *Starting SMILESLigand FilePocket ContextNumber of Molecules

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