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Generate Small Molecules

DrugFlow

5-30 minutesPaperCodeNeed >5GB

Generate small molecules

Job Name

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EXAMPLES

PDB File *Reference Ligand File *Number of Samples *Number of Batches *Distance Cutoff *

Molecule SizeNumber of Denoising Steps

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

De novo small-molecule binder design against a target protein

Screen billions of ligands against target receptors

SAR Analysis

Generate small molecules

Generate small molecules