Can I search using chemical structures?

Yes, the skill supports searching by SMILES strings for both exact matches and Tanimoto similarity-based analog discovery with adjustable distance parameters.

Can I filter compounds by physical properties?

Yes, you can use the tranche system to filter compounds based on specific criteria like LogP, molecular weight, and the number of hydrogen bond donors.

What is the ZINC Database skill used for?

It is used to search for purchasable chemical compounds, find structural analogs, and prepare molecular libraries for drug discovery, virtual screening, and docking studies.

Which version of ZINC does this skill use?

It primarily focuses on ZINC22, which is the most current and comprehensive version containing over 230 million purchasable compounds.

Does it provide 3D structures for docking?

Yes, it provides access to 3D-ready structures in formats like MOL2 and SDF via ZINC's file repositories, organized by property-based tranches.

ZINC Database

Name: ZINC Database
Author: ricable

byricable

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데이터 과학 및 ML

Searches and retrieves information from the ZINC database of 230M+ purchasable compounds for drug discovery and virtual screening.

소개

This skill integrates the ZINC22 database into the Claude environment, allowing users to perform complex chemical queries, structure searches, and analog discovery directly through the agent. It provides programmatic access to over 230 million purchasable compounds, facilitating virtual screening workflows, lead identification, and chemical space exploration. By leveraging SMILES notation and ZINC identifiers, researchers can find 3D-ready structures for docking, analyze molecular properties via the tranche system, and identify commercial suppliers for candidate molecules, significantly accelerating the early stages of drug development.

주요 기능

Perform Tanimoto similarity searches for rapid analog discovery
Filter compounds by molecular weight, LogP, and H-bond donors using the tranche system
1 GitHub stars
Search over 230 million purchasable compounds via ZINC ID or SMILES
Retrieve 3D-ready molecular structures for docking studies
Access supplier information and catalog codes for purchasing candidate molecules

사용 사례

Sampling random subsets of lead-like or drug-like chemical space for benchmarking
Finding commercially available analogs of a specific hit or lead compound
Preparing compound libraries for molecular docking and virtual screening

소개

주요 기능

Perform Tanimoto similarity searches for rapid analog discovery
Filter compounds by molecular weight, LogP, and H-bond donors using the tranche system
1 GitHub stars
Search over 230 million purchasable compounds via ZINC ID or SMILES
Retrieve 3D-ready molecular structures for docking studies
Access supplier information and catalog codes for purchasing candidate molecules

사용 사례

Sampling random subsets of lead-like or drug-like chemical space for benchmarking
Finding commercially available analogs of a specific hit or lead compound
Preparing compound libraries for molecular docking and virtual screening