zinc-database

原文涵盖的主题

• ZINC Database
• Overview
• When to Use This Skill
• Database Versions
• Access Methods
• Web Interface
• API Access
• Core Capabilities

ZINC is a freely accessible repository of 230M+ purchasable compounds maintained by UCSF. Search by ZINC ID or SMILES, perform similarity searches, download 3D-ready structures for docking, discover analogs for virtual screening and drug discovery. This skill should be used when: Virtual screening: Finding compounds for molecular docking studies Lead discovery: Identifying commercially-available compounds for drug development Structure searches: Performing similarity or analog searches by SMILES Compound retrieval: Looking up molecules by ZINC IDs or supplier codes Chemical space exploration: Exploring purchasable chemical diversity Docking studies: Accessing 3D-ready molecular structures Analog searches: Finding similar compounds based on structural similarity Supplier queries: Identifying compounds from specific chemical vendors Random sampling: Obtaining random compound sets for screening ZINC has evolved through multiple versions: ZINC22 (Current): Largest version with 230+ million purchasable compounds and multi-billion scale make-on-demand compounds ZINC20: Still maintained, focused on lead-like and drug-like compounds ZINC15: Predecessor version, legacy but still documented

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