Can I export data for further analysis?

Yes, the skill includes specific workflows to convert ChEMBL query results into pandas DataFrames for statistical analysis and reporting.

Does this skill support chemical structure searches?

Yes, it supports both similarity searches and substructure searches using SMILES strings through the ChEMBL Python client.

What is the ChEMBL Database skill used for?

It is used to search for bioactive molecules, retrieve bioactivity measurements (like IC50), find drug targets, and perform chemical structure searches for medicinal chemistry research.

What kind of bioactivity data can I retrieve?

You can access a wide range of measurements including IC50, Ki, EC50, and normalized pChEMBL values across thousands of biological targets.

Does this require a special ChEMBL API key?

No, the ChEMBL web resource client accesses the public EBI API, though it is recommended to follow their fair usage policies and use the built-in caching.

ChEMBL Database for Drug Discovery

Name: ChEMBL Database for Drug Discovery
Author: pur3v4d3r

bypur3v4d3r

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数据科学与机器学习

Queries ChEMBL's vast database of bioactive molecules and bioactivity data to accelerate medicinal chemistry and drug discovery research.

关于

This skill empowers Claude with the ability to programmatically interface with the ChEMBL database, a manually curated repository of over 2 million bioactive molecules maintained by the EBI. It provides standardized patterns for retrieving compound properties, target-ligand interactions, and specific bioactivity measurements like IC50 and Ki values. Ideal for medicinal chemists and bioinformaticians, it streamlines complex workflows such as Structure-Activity Relationship (SAR) studies, virtual screening, and drug repurposing analysis by leveraging the ChEMBL Python client for precise data extraction.

主要功能

Access detailed drug mechanisms of action and clinical indications
Convert results to pandas DataFrames for advanced data analysis and visualization
Retrieve bioactivity data including IC50, Ki, and EC50 for 13,000+ targets
Query over 2 million molecules by chemical structure, name, or properties
Perform chemical similarity and substructure searches using SMILES strings
1 GitHub stars

使用场景

Exploring drug repurposing by analyzing the interaction profiles of approved drugs
Conducting SAR studies to analyze how structural changes affect biological activity
Identifying and ranking potent inhibitors for specific protein or enzyme targets

关于

主要功能

Access detailed drug mechanisms of action and clinical indications
Convert results to pandas DataFrames for advanced data analysis and visualization
Retrieve bioactivity data including IC50, Ki, and EC50 for 13,000+ targets
Query over 2 million molecules by chemical structure, name, or properties
Perform chemical similarity and substructure searches using SMILES strings
1 GitHub stars

使用场景

Exploring drug repurposing by analyzing the interaction profiles of approved drugs
Conducting SAR studies to analyze how structural changes affect biological activity
Identifying and ranking potent inhibitors for specific protein or enzyme targets