Is an API key required for the ZINC database?

Primary access via the CartBlanche22 API is generally open for research, though users should follow UCSF's usage guidelines for high-volume queries.

How do I perform a similarity search using this skill?

You can search by SMILES string and specify a Tanimoto distance threshold to find chemical analogs within the ZINC22 database.

Can I filter compounds by drug-like properties?

Yes, the skill supports the ZINC tranche system, allowing you to filter by molecular weight, LogP, and hydrogen bond donor counts.

What is the ZINC database?

ZINC is a freely accessible repository of over 230 million purchasable compounds maintained by UCSF, primarily used for virtual screening and medicinal chemistry.

Does this skill provide 3D structures for docking?

Yes, it provides access to 3D-ready structures in multiple formats including MOL2 and SDF, organized by molecular property tranches.

ZINC Database Explorer

Name: ZINC Database Explorer
Author: pur3v4d3r

bypur3v4d3r

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Data Science & ML

Accesses the ZINC database of 230M+ purchasable compounds for drug discovery, molecular docking, and chemical informatics.

This skill integrates Claude with the ZINC database, providing a powerful interface for exploring over 230 million commercially available chemical compounds. It enables automated searching via ZINC IDs or SMILES strings, similarity and analog discovery for lead optimization, and the retrieval of 3D-ready molecular structures for virtual screening. By utilizing the CartBlanche22 API, this skill streamlines complex cheminformatics workflows, allowing researchers to sample chemical space, filter by molecular properties (tranches), and identify suppliers for hit compounds directly within their development environment.

Key Features

01SMILES similarity and Tanimoto distance searching

02Bulk ZINC ID and supplier catalog retrieval

033D structure access for molecular docking (MOL2/SDF)

04Random compound sampling by molecular subsets

05Tranche-based filtering for MW, LogP, and H-bond donors

061 GitHub stars

Use Cases

01Preparing high-throughput virtual screening libraries for docking

02Identifying purchasable chemical analogs for lead optimization

03Characterizing chemical diversity for specialized screening sets

What are Skills?·How to Install

Install with 🐟 Skill.Fish

npx skillfish add pur3v4d3r/pur3-pkb-codebase zinc-database

For use in Claude.ai and ChatGPT

Download Skill