LatticeZero IsoScreen Example Package

This package contains a clean Acetylcholinesterase receptor and a 20-ligand DEKOIS2-style mini library so you can test the upload workflow without hunting for files.

Files

File	Use
`example_receptor.pdb`	Upload as the target PDB.
`example_ligands.sdf`	Upload as the ligand library. Contains 5 known actives and 15 decoys.
`example_labels.csv`	Labels for checking the mini library.
`expected_pocket_and_labels.json`	Suggested pocket center/radius and subset metadata.

Suggested Workflow

Open /workbench/prep.
Upload example_receptor.pdb.
Use the detected pocket, or enter center [2.865, 64.621, 67.929] with radius 12.0.
Continue to Screening.
Upload example_ligands.sdf and run IsoScreen Universal.

Expected Result

The mini subset is for workflow validation, not statistical benchmark reporting. You should see a completed scoring table with non-empty scores for all 20 ligands. For full reproducible benchmark numbers, use the IsoScreen benchmark page: DEKOIS2 mean AUC 0.942 across 76 targets and combined mean AUC 0.916 across 178 validated targets.

Common Mistakes

Uploading a receptor file that still contains buffer molecules or irrelevant HETATM records.
Uploading a ligand file without 3D coordinates when the workflow expects pre-docked poses.
Changing receptor and ligand coordinate frames independently.
Removing catalytic metals or cofactors that define the binding site.

What LatticeZero Can Fix

The prep engine can add hydrogens, select primary alternate conformations, remove bulk waters, and report common PDB issues. It will not silently move user ligands across coordinate frames.