What are ZINC tranches?

Tranches are subsets of the database organized by molecular properties like LogP, molecular weight, and H-bond donors to help filter drug-like molecules.

Can I get 3D structures for docking with this skill?

Yes, the skill provides guidance and API access to retrieve 3D-ready structures in formats like MOL2 and SDF from ZINC file repositories.

Does this skill support the latest version of ZINC?

Yes, this skill is specifically designed to work with ZINC22, the most current and comprehensive version of the database.

How do I search by chemical structure?

You can use SMILES strings to perform exact matches or similarity searches with adjustable Tanimoto distance thresholds to find analogs.

What is the ZINC database used for?

ZINC is a freely accessible repository of millions of purchasable chemical compounds used primarily for virtual screening and drug discovery.

ZINC Chemical Database

Name: ZINC Chemical Database
Author: x-cmd

byx-cmd

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Data Science & ML

Accesses the ZINC repository of 230M+ purchasable compounds for virtual screening, drug discovery, and molecular property analysis.

About

The ZINC Database skill integrates Claude with the ZINC22 repository, a massive collection of commercially available chemical compounds maintained by UCSF. This tool allows researchers and developers to perform complex tasks such as similarity searches using SMILES notation, retrieving 3D-ready structures for molecular docking, and identifying analogs for lead optimization. By providing direct access to the CartBlanche22 API, it streamlines the process of exploring chemical space, filtering by molecular properties via the tranche system, and sourcing compounds from specific suppliers, making it an essential asset for computational chemistry and drug discovery projects.

Key Features

Access 3D-ready molecular structures for docking studies
Search over 230M compounds by ZINC ID or SMILES notation
Identify chemical suppliers and catalog availability directly
Perform Tanimoto-based similarity and analog searches
8 GitHub stars
Filter compounds by drug-likeness using the tranche system

Use Cases

Lead discovery and analog searching for drug development optimization
Chemical space exploration and random sampling for screening benchmarks
Virtual screening to identify candidate compounds for molecular docking

About

Key Features

Access 3D-ready molecular structures for docking studies
Search over 230M compounds by ZINC ID or SMILES notation
Identify chemical suppliers and catalog availability directly
Perform Tanimoto-based similarity and analog searches
8 GitHub stars
Filter compounds by drug-likeness using the tranche system

Use Cases

Lead discovery and analog searching for drug development optimization
Chemical space exploration and random sampling for screening benchmarks
Virtual screening to identify candidate compounds for molecular docking