Can I perform chemical structure searches with this skill?

Absolutely. The skill supports both similarity searches and substructure searches using SMILES strings to find compounds with specific chemical frameworks.

What is the ChEMBL Database skill for Claude?

It is a specialized capability that allows Claude to interact with the ChEMBL database via its Python client to perform pharmaceutical research and chemical data analysis.

How do I handle large ChEMBL query results in Claude?

The skill utilizes the client's built-in pagination and lazy evaluation, and provides patterns for converting results into Pandas DataFrames for efficient data analysis.

Is the bioactivity data retrieved by this skill reliable?

The data comes from ChEMBL, which is manually curated by the EBI; however, the skill also provides access to data validity comments to help users assess data quality.

Does this skill require external dependencies?

Yes, it requires the installation of the 'chembl_webresource_client' Python package to programmatically access the ChEMBL API.

ChEMBL Database Explorer

Name: ChEMBL Database Explorer
Author: BbgnsurfTech

byBbgnsurfTech

•

Ciencia de Datos y ML

Queries the ChEMBL database to retrieve bioactive molecule data, drug targets, and bioactivity measurements for medicinal chemistry research.

Acerca de

This skill integrates the ChEMBL database into Claude's workflow, enabling researchers and developers to access over 2 million bioactive molecules and 19 million bioactivity measurements programmatically. It facilitates complex medicinal chemistry tasks such as searching compounds by structure or properties, identifying drug-target interactions, and performing structure-activity relationship (SAR) studies. By leveraging the ChEMBL Python client, it allows for sophisticated filtering of IC50, Ki, and EC50 values, making it an essential tool for virtual screening and drug discovery pipelines.

Características Principales

Structure-based similarity and substructure searching with customizable thresholds
Direct access to drug-specific data including mechanisms of action and indications
Comprehensive bioactivity data retrieval including IC50, Ki, and EC50 measurements
Advanced molecule searches by name, SMILES structure, or physicochemical properties
3 GitHub stars
Detailed target identification for proteins, enzymes, and biological pathways

Casos de Uso

Performing SAR studies to analyze how molecular structural changes affect bioactivity
Conducting virtual screening to find drug candidates within Lipinski's Rule of Five parameters
Identifying and ranking potent inhibitors for specific protein targets like kinases

Acerca de

Características Principales

Structure-based similarity and substructure searching with customizable thresholds
Direct access to drug-specific data including mechanisms of action and indications
Comprehensive bioactivity data retrieval including IC50, Ki, and EC50 measurements
Advanced molecule searches by name, SMILES structure, or physicochemical properties
3 GitHub stars
Detailed target identification for proteins, enzymes, and biological pathways

Casos de Uso

Performing SAR studies to analyze how molecular structural changes affect bioactivity
Conducting virtual screening to find drug candidates within Lipinski's Rule of Five parameters
Identifying and ranking potent inhibitors for specific protein targets like kinases