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

•

データサイエンスとML

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

概要

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.

主な機能

Random compound sampling for chemical screening sets
ZINC ID and Supplier Code batch retrieval
3 GitHub stars
Tranche-based filtering for LogP, MW, and H-bond donors
Access to 3D-ready molecular structures for docking studies
SMILES and Similarity Search with Tanimoto distance parameters

ユースケース

Preparing large-scale molecular docking libraries for virtual screening
Cross-referencing supplier codes with structural data and chemical properties
Identifying commercially available analogs for lead optimization

概要

主な機能

Random compound sampling for chemical screening sets
ZINC ID and Supplier Code batch retrieval
3 GitHub stars
Tranche-based filtering for LogP, MW, and H-bond donors
Access to 3D-ready molecular structures for docking studies
SMILES and Similarity Search with Tanimoto distance parameters

ユースケース

Preparing large-scale molecular docking libraries for virtual screening
Cross-referencing supplier codes with structural data and chemical properties
Identifying commercially available analogs for lead optimization