---
title: Compound Procurement
description: >-
  Find which compounds are purchasable, get their vendor catalog codes, and
  verify identity before you order.
tags:
  - workflows
  - compound-procurement
---

## Compound Procurement

Translating computational results into laboratory experiments requires physical compounds. This workflow guides you through searching, comparing, and sourcing chemicals from global vendor networks, whether you need building blocks for synthesis, reference standards for assays, or hit compounds for validation testing.

## Overview

The procurement workflow combines two databases and one pricing search: ZINC for purchasability, vendor catalog codes and purchasable analogs, PubChem for compound records including bioactivity data and literature references, and a vendor price search for indicative prices from vendor websites. All three run when you ask Ivy in chat; there is no form or job for them. Prices from that search can be out of date, so treat them as a starting point and confirm quotes with the vendor.

## Tool Chain

1. [ZINC](/docs/zinc) -- Purchasability, vendor catalog codes and purchasable analogs
2. [PubChem](/docs/pubchem) -- Compound records and bioactivity data
3. Vendor price search -- Indicative prices from vendor websites for up to 10 catalog codes per request

## Prerequisites

- Compound identifiers: SMILES strings, CAS numbers, compound names, or InChI keys
- Quantity and purity requirements for your application
- Budget constraints and acceptable lead times

## Step-by-Step Guide

### Step 1: Identify compounds to procure

Compile a list of compounds from your discovery workflow. These may include screening hits from virtual screening, building blocks from retrosynthesis planning, reference compounds for assay development, or analogs for SAR studies. Standardize identifiers as SMILES strings for consistent cross-database searching.

### Step 2: Check purchasability in ZINC

Ask Ivy for a ZINC lookup of your compound list, by SMILES (an exact match) or by ZINC ID. It returns the ZINC ID, SMILES, vendor catalog codes and catalog names for each hit. If you already have catalog codes, ask Ivy to check them in ZINC: it confirms they are indexed and returns their SMILES.

### Step 3: Expand to purchasable analogs

For compounds with no vendor listing, or to find close analogs that may be easier to buy, ask for close ZINC analogs (an edit distance of 1–4 from your SMILES). Ivy can then filter them by Tanimoto similarity, substructure or property ranges in the chat's [code workspace](/docs/sandbox). Keep analogs that preserve the features your hypothesis depends on.

### Step 4: Get indicative prices

For the catalog codes you plan to order, ask Ivy for prices: the vendor price search covers vendor websites and chemical marketplaces for price per unit, quantity tiers and lead times. It takes up to 10 compounds per request. Some vendors require a login and return "quote required", and make-on-demand prices vary with quantity, so confirm every price with the vendor before ordering.

### Step 5: Verify compound identity and data

Cross-reference your target compounds in PubChem to verify molecular identity, check for known bioactivity data, review patent status, and access published safety information. PubChem records include depositor-provided and computed properties, bioassay results, literature citations, and related compound links. This due diligence prevents ordering the wrong isomer or a compound with known interference properties.

### Step 6: Assess analogs as alternatives

If the exact target compound is unavailable, expensive, or has long lead times, use the analog search results from ZINC and PubChem to identify suitable alternatives. Evaluate analogs by structural similarity (maintain key pharmacophoric features), property similarity (comparable MW, LogP, PSA), and data availability (prefer analogs with published bioactivity). Run alternative compounds through ADMET-AI to verify comparable property profiles.

### Step 7: Place orders and track procurement

Compile the final procurement list with preferred supplier, catalog number, quantity, purity, price, and expected delivery date for each compound. Export as CSV for integration with procurement management systems. Track order status and verify compound identity upon receipt using mass spectrometry or NMR against expected molecular weight and structural features.

## Expected Outputs

- ZINC hits with vendor catalog codes and catalog names
- ZINC analog search results with purchasability annotations
- Indicative prices and lead times from vendor websites, where published
- PubChem compound records with bioactivity data and literature references
- Procurement shortlist with supplier, catalog, and pricing details
- Exportable CSV order files for procurement systems

## Tips and Best Practices

- Compare every vendor ZINC lists for a compound before placing orders. Price differences of 3-5x are common for the same compound across suppliers.
- For building blocks needed in synthesis, prioritize in-stock items with short lead times over cheaper made-to-order alternatives that may delay your timeline by weeks.
- Request certificates of analysis (CoA) for all compounds used in biological assays. Purity below 95% can confound assay results.
- When ordering analogs as alternatives, verify that the structural differences do not alter the key pharmacophore or introduce unwanted ADMET liabilities.
- Consolidate orders from the same supplier to reduce shipping costs and simplify receiving logistics.
- Maintain a procurement log linking each purchased compound to the computational prediction or workflow that generated the request. This supports reproducibility and project auditing.

## Run it from a prompt

The same goal as a copy-and-adapt recipe you can paste into a chat:

- [Search compounds](/docs/workflows/drug-bioactivity) — bioactivity lookups across PubChem and ChEMBL.
- [Hit to lead](/docs/workflows/hit-to-lead) — ends with a vendor-availability check on the chosen hit.