What is the ZINC Database skill?

It is a specialized capability that allows Claude to query the ZINC22 repository of over 230 million purchasable chemical compounds for research and development.

What compound versions are supported?

While it primarily focuses on ZINC22, the skill provides a framework for accessing the most current and comprehensive purchasable chemical space.

Can I perform similarity searches with this skill?

Yes, you can perform similarity searches by providing a SMILES string and specifying a distance threshold for analog discovery.

How do I get 3D structures for docking?

The skill provides links and API endpoints to retrieve 3D-ready structures in formats like MOL2, SDF, and DB2.GZ from ZINC file repositories.

Can I filter by drug-likeness?

Yes, the skill supports the 'tranche' system and subset filters to target specific properties like lead-like, drug-like, or fragment-based compounds.

ZINC Database Access

Name: ZINC Database Access
Author: Activer007

byActiver007

数据科学与机器学习

Connects Claude to the ZINC22 database to perform chemical compound searches, virtual screening, and drug discovery workflows.

关于

This skill enables Claude to interact with the ZINC database, a comprehensive repository of over 230 million purchasable compounds maintained by UCSF. It allows researchers and developers to perform SMILES-based similarity searches, retrieve 3D-ready structures for molecular docking, and find analogs for lead discovery via the CartBlanche22 API. Designed for medicinal chemistry and cheminformatics workflows, it facilitates batch compound retrieval, chemical space sampling, and vendor-specific catalog queries directly within the Claude environment.

主要功能

Access 3D-ready structures for molecular docking studies
Search by ZINC ID or SMILES notation
Retrieve supplier codes and catalog availability
Sample chemical space using lead-like or drug-like filters
0 GitHub stars
Perform Tanimoto-based similarity and analog searching

使用场景

Preparing diverse screening libraries for virtual molecular docking
Batch retrieving chemical properties and SMILES for large datasets
Identifying commercially available analogs of lead hit compounds

关于

主要功能

Access 3D-ready structures for molecular docking studies
Search by ZINC ID or SMILES notation
Retrieve supplier codes and catalog availability
Sample chemical space using lead-like or drug-like filters
0 GitHub stars
Perform Tanimoto-based similarity and analog searching

使用场景

Preparing diverse screening libraries for virtual molecular docking
Batch retrieving chemical properties and SMILES for large datasets
Identifying commercially available analogs of lead hit compounds