What is the ZINC database?

ZINC is a free, curated collection of over 230 million purchasable compounds and billions of 'make-on-demand' molecules maintained by UCSF for virtual screening and drug discovery.

Is an API key required to use the ZINC Database skill?

No, the skill accesses the publicly available CartBlanche22 API endpoints, meaning no personal API key is required for standard searches.

Does this skill provide 3D structures for docking?

It provides access to ZINC's 3D-ready structures in formats like SDF, MOL2, and DB2.GZ via integrated file repository links.

Which version of ZINC does this skill support?

This skill primarily focuses on ZINC22, which is the most current and comprehensive version, though it acknowledges legacy data from ZINC15 and ZINC20.

Can I search for similar compounds with this skill?

Yes, the skill supports similarity searches using SMILES notation and Tanimoto distance parameters to find analogs of a specific hit compound.

ZINC Database Search

Name: ZINC Database Search
Author: BbgnsurfTech

byBbgnsurfTech

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数据科学与机器学习

Accesses the ZINC repository of over 230 million purchasable compounds to streamline virtual screening and drug discovery workflows.

This skill integrates Claude with the ZINC database, a comprehensive repository maintained by UCSF containing over 230 million commercial molecules. It empowers researchers and developers to perform complex chemical queries, including SMILES-based similarity searches, ZINC ID lookups, and supplier catalog verification. By providing structured access to 3D-ready molecular structures and analog discovery tools, it significantly accelerates the lead discovery phase of drug development and chemical space exploration.

主要功能

01Random compound sampling for chemical screening sets

02ZINC ID and Supplier Code batch retrieval

033 GitHub stars

04Tranche-based filtering for LogP, MW, and H-bond donors

05Access to 3D-ready molecular structures for docking studies

06SMILES and Similarity Search with Tanimoto distance parameters

使用场景

01Preparing large-scale molecular docking libraries for virtual screening

02Cross-referencing supplier codes with structural data and chemical properties

03Identifying commercially available analogs for lead optimization

What are Skills?·How to Install

Install with 🐟 Skill.Fish

npx skillfish add bbgnsurftech/claude-skills-collection zinc-database

For use in Claude.ai and ChatGPT

Download Skill