ZINC Chemical Library Database

Overview

ZINC (ZINC Is Not Commercial) is a free database of commercially available compounds curated for virtual screening. ZINC22 contains over 1.4 billion compounds (ZINC20: 1.4B, including purchasable 3D conformers), organized by molecular property filters (lead-like, fragment-like, drug-like) and reactivity class. The REST API enables SMILES-based searches, property-filtered downloads, and compound subset exports for docking campaigns.

When to Use

• Downloading a purchasable, drug-like or lead-like compound library for virtual screening or docking campaigns
• Filtering compounds by Lipinski/lead-like properties (MW, logP, HBD, HBA) to build focused screening sets
• Searching ZINC for commercially available analogs of a query molecule via SMILES similarity
• Retrieving purchasable fragments (MW < 300, logP < 3) for fragment-based drug discovery
• Building compound diversity libraries for high-throughput screening (HTS) campaigns
• For known drug bioactivity data use chembl-database-bioactivity; for approved drug structures use drugbank-database-access; for RDKit property calculation use rdkit-cheminformatics

Prerequisites