Tutorials
Hands-on prompts across drug discovery, quantum chemistry, and materials science. Copy any prompt into your AI assistant.
Drug Discovery
Find drug targets
Find targets for Alzheimer's disease with minimum evidence score 0.4, up to 10 results.
After results load, ask about tractability for small-molecule intervention on any top-ranked target.
Predict clinical outcomes
Predict clinical outcomes for a 58-year-old male with metastatic non-small-cell lung cancer, EGFR L858R mutation, ECOG performance status 1, being considered for osimertinib.
Click the top SHAP feature to explore drivers behind the clearance probability.
Stratify patients
Stratify patients for a warfarin dosing program across EUR, EAS, AFR, and SAS ancestries.
Click any flagged PGx risk allele to ask about mitigation strategy for that population.
Profile a molecule
What is the ADMET profile of imatinib?
Returns 84 properties, ADMET predictions, drug-likeness, and compliance status.
Run a safety check
Is this compound safe to develop? Check compliance. [paste SMILES]
FAVES V4 screens against 8 jurisdictions.
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.
Run the full funnel
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 with auto ADMET and compliance enrichment.
Property Prediction
Predict pKa
Predict pKa for lidocaine: CCN(CC)CC(=O)Nc1c(C)cccc1C
Click the tertiary amine row to ask about charge state at physiological pH and membrane permeability.
Predict solubility
Predict aqueous solubility for amiodarone: CCCCc1oc2cc(C(=O)c3c(I)cc(OCCN(CC)CC)c(I)c3)ccc2c1CCCC
Click the logS card to ask what formulation strategy this compound's solubility profile warrants.
Find metabolic soft spots
Predict bond dissociation energies for caffeine: Cn1cnc2c1c(=O)n(C)c(=O)n2C
Click the weakest bond to ask whether deuteration at that position would extend metabolic half-life.
Molecular Simulation
Search conformers
Run a conformer search on ibuprofen (CC(C)Cc1ccc(C(C)C(=O)O)cc1) — 15 conformers, quick mode.
Click the lowest-energy conformer to ask whether it corresponds to the bioactive conformation.
Generate dynamics
Generate conformational dynamics for PDB 1CRN with 30 frames.
Scrub the trajectory and click a high-RMSF residue to ask about cryptic pocket potential.
Dock molecules
Dock these 5 compounds against EGFR (PDB: 1M17).
AutoDock-GPU with PLIP contact analysis and strain energy validation.
Run MD simulation
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.
Quantum Chemistry
Compute energy
Compute the single-point energy of benzene (c1ccccc1) using the MACE model.
Check the max-force card — if force exceeds 0.05 eV/Å, optimize before further calculations.
Optimize geometry
Optimize the geometry of cyclohexane (C1CCCCC1) using ANI-2x with fmax 0.05 eV/Å.
Confirm convergence and inspect the 3D structure in the relaxed geometry viewer.
Run thermochemistry
Optimize the geometry of ethanol (CCO) and compute its vibrational frequencies and full thermochemistry.
Click any frequency bar to ask about that vibrational mode — O-H stretch, C-H bending, etc.
Find transition state
Find the transition state for the HCN to HNC isomerization. Optimize both endpoints first, then run a nudged elastic band search with 3 intermediate images.
Click the forward barrier to discuss kinetic feasibility, or click the TS geometry to describe the reaction coordinate.
Run xTB calculation
Run a single-point xTB calculation on benzene (c1ccccc1) and return HOMO, LUMO, gap, and dipole moment.
Click HOMO or LUMO to ask about π orbital delocalization or electron affinity.
Materials Science
Screen OLED emitters
Predict the frontier orbitals and OLED suitability of carbazole: c1ccc2[nH]c3ccccc3c2c1
Click the carbazole motif chip to ask about its role in OLED device architecture.
Compute excited states
Compute the singlet and triplet excited states of anthracene (c1ccc2cc3ccccc3cc2c1) — 10 states.
Click a bright singlet for the dominant transition, or T1 for phosphorescence viability.
Test electrolyte stability
Predict the oxidation and reduction potentials of ethylene carbonate (O=C1OCCO1) in water versus a Li/Li+ reference electrode.
Click the Li-ion stability window chip for battery electrolyte suitability.
Check reaction feasibility
Compute the thermodynamics of the Diels-Alder reaction: butadiene + ethylene → cyclohexene.
Click any species row to ask about its contribution to the overall Gibbs free energy.
Search inorganic materials
Search for LiCoO2 polymorphs — return band gaps, formation energies, and crystal systems.
Click any material ID to ask about cathode applications and how computed properties compare to experiment.
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.