Tutorials
Prompt examples and how-to guides. Copy any prompt into your AI assistant.
Getting Started
Profile your first molecule
"What is the ADMET profile of imatinib?"
Returns 84 properties, ADMET predictions, drug-likeness, and compliance status. Under 50ms for known compounds.
Run a safety check
"Is this compound safe to develop? Check compliance." + paste SMILES
FAVES V4 screens against 8 jurisdictions — DEA, FDA, EPA, CWC, EU REACH, BTWC, Australia, OPCW.
Search the literature
"What is known about EGFR inhibition in non-small cell lung cancer?"
Semantic search across 14,000 papers, 2,400 patents, ChEMBL, clinical trials, and bioRxiv.
Discovery Funnel
Find drug targets
"Find validated targets for pancreatic cancer with strong clinical evidence."
108,000 target-disease associations ranked by genetics, expression, and druggability.
Run the full pipeline
"Run the full discovery funnel for glioblastoma."
Target discovery through patient stratification — 9 stages, one conversation.
Optimize a lead
"Optimize this kinase inhibitor for oral bioavailability and lower hERG liability."
Scaffold hopping or MolMIM AI optimization. Every variant auto-enriched with ADMET and compliance.
GPU Compute
Dock molecules
"Dock these 5 compounds against EGFR (PDB: 1M17)."
AutoDock-GPU with PLIP contact analysis and strain energy validation. Two-phase: estimate → execute.
Run molecular dynamics
"Run a 10ns MD simulation of this protein-ligand complex at 300K."
GROMACS on GPU. RMSD, RMSF, hydrogen bond analysis, and MM-GBSA binding free energy.
Predict protein structure
"Predict the structure of EGFR."
Smart resolver: tries RCSB first, falls back to OpenFold3 prediction with per-residue confidence.
Materials Science
Screen OLED emitters
"Find a blue OLED emitter from this library ranked by singlet-triplet gap."
Frontier orbitals, excited states, and device role classification. 14 OLED motifs detected.
Test electrolyte stability
"Is ethylene carbonate stable above 4.2 volts vs Li/Li+?"
xTB thermodynamic cycle with per-class calibration. Five reference electrodes.
Check reaction feasibility
"Is this Diels-Alder feasible at 298K and what is the activation barrier?"
ΔG, ΔH, TΔS, K_eq. CI-NEB for activation barriers. Confidence-tiered.
Data Connectors
Enrich from Snowflake
"Pull my compound library from Snowflake, run ADMET on each, push results back."
Bidirectional pipeline: discover schema, preview cost, enrich, push. 21 CFR Part 11 audit trail.
Export to Google Sheets
"Export these ADMET results to my Drug Candidates spreadsheet."
Push to Sheets, BigQuery, Databricks, or Supabase. Auto field mapping.
Need help? Read the full documentation or contact support.