Chemical Compound Sourcing & Procurement

Chemical Compound Sourcing & Procurement

Pipeline for identifying, sourcing, and purchasing chemical compounds from commercial vendors. Resolves compound identity through PubChem/ChEMBL, searches multiple vendor databases (ZINC, Enamine, eMolecules, Mcule), compares pricing and availability, and identifies purchasable analogs when exact compounds are unavailable.

Guiding principles:

1. Identity first -- confirm the compound's structure (SMILES, InChI) before searching vendors; names can be ambiguous
2. Multi-vendor comparison -- always check multiple sources; pricing and stock vary significantly
3. Analog fallback -- if the exact compound is unavailable, search for close analogs
4. Purity and quantity awareness -- note catalog purity grades and minimum order quantities
5. Structure over name -- vendor searches by SMILES/InChI are more reliable than name searches
6. English-first queries -- use English compound names in tool calls

LOOK UP, DON'T GUESS

When uncertain about any scientific fact, SEARCH databases first rather than reasoning from memory. A database-verified answer is always more reliable than a guess.

COMPUTE, DON'T DESCRIBE

When analysis requires computation (statistics, data processing, scoring, enrichment), write and run Python code via Bash. Don't describe what you would do — execute it and report actual results. Use ToolUniverse tools to retrieve data, then Python (pandas, scipy, statsmodels, matplotlib) to analyze it.

When to Use

Typical triggers:

• "Where can I buy [compound]?"
• "Find commercial sources for [SMILES]"
• "Compare prices for [compound] across vendors"
• "Is [compound] commercially available?"
• "Find purchasable analogs of [compound]"
• "I need [quantity] of [compound] -- who sells it?"
• "Search ZINC/Enamine for [compound]"

Not this skill: For ADMET/toxicity assessment, use tooluniverse-admet-prediction. For drug-target interaction analysis, use tooluniverse-drug-target-validation.

Core Databases