What kind of bioactivity data can I retrieve?

You can query various standard types including IC50, Ki, EC50, and pChEMBL values, along with data validity comments and potential duplicate flags.

Does this skill require a subscription or API key?

No, the ChEMBL Python client accesses the public ChEMBL web services which do not require a personal API key for standard research use.

How do I export the data found by this skill?

The skill provides patterns to convert ChEMBL query results directly into pandas DataFrames for easy CSV or Excel export.

Can I perform chemical structure searches with this skill?

Yes, this skill supports similarity searches with adjustable thresholds and substructure searches using SMILES strings.

What is the ChEMBL database?

ChEMBL is a manually curated database of bioactive molecules with drug-like properties, containing millions of compounds and bioactivity measurements maintained by the EBI.

ChEMBL Bioactive Database

Name: ChEMBL Bioactive Database
Author: Zehong-Wang

byZehong-Wang

0•

Data Science & ML

Queries the ChEMBL database for bioactive molecules, drug targets, and medicinal chemistry data to support drug discovery research.

The ChEMBL Database skill provides programmatic access to a massive repository of manually curated bioactive molecules and clinical data maintained by the European Bioinformatics Institute. This skill enables researchers and developers to search over 2 million compounds, retrieve complex bioactivity measurements like IC50 and Ki, and perform advanced cheminformatics tasks such as similarity and substructure searches. It is particularly useful for medicinal chemists performing Structure-Activity Relationship (SAR) studies, identifying potential inhibitors for specific protein targets, and exploring the mechanisms of action for approved drugs and clinical candidates.

Key Features

01Detailed drug information including mechanisms of action and clinical indications

02Native integration with pandas for data analysis and export workflows

03Advanced structure-based searches using similarity and substructure matching

04Comprehensive molecule search by name, ChEMBL ID, and chemical properties

050 GitHub stars

06Target-ligand interaction retrieval including IC50, Ki, and EC50 measurements

Use Cases

01Exploring drug repurposing by searching for known drugs that interact with novel biological targets

02Conducting SAR studies by analyzing the relationship between chemical structures and biological activity

03Identifying and ranking potent inhibitors for specific protein targets like kinases

What are Skills?·How to Install

Install with 🐟 Skill.Fish

npx skillfish add zehong-wang/kosmos chembl-database

For use in Claude.ai and ChatGPT

Download Skill