Can I perform chemical structure searches?

Yes, the skill supports similarity searches using Tanimoto coefficients and substructure searches using SMILES strings to find related bioactive compounds.

What types of bioactivity data are available?

You can retrieve millions of activity measurements including IC50, Ki, EC50, and normalized pChEMBL values across thousands of protein targets.

Can I export the query results for further analysis?

Yes, the skill includes patterns for converting ChEMBL query results into pandas DataFrames, allowing for advanced data analysis, visualization, and integration with other data science tools.

Does this skill require an API key?

No, the ChEMBL Python client used by this skill interacts with the public REST API maintained by EBI, which does not require a personal API key for standard programmatic access.

ChEMBL Database for Drug Discovery

Name: ChEMBL Database for Drug Discovery
Author: lifangda

bylifangda

•

数据科学与机器学习

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

This skill enables Claude to programmatically interact with the ChEMBL database, the world's leading repository of bioactive molecules curated by the European Bioinformatics Institute (EBI). It provides powerful tools for researchers to perform compound searches, analyze target-ligand interactions, retrieve bioactivity metrics like IC50 and Ki, and conduct structure-activity relationship (SAR) studies. By integrating the ChEMBL Python client, it streamlines the identification of drug candidates, the analysis of protein targets, and the exploration of approved drug mechanisms directly within the development workflow, making it indispensable for bioinformatics and cheminformatics projects.

主要功能

01Chemical structure similarity and substructure searches

02Molecule and compound property retrieval by name or ID

0316 GitHub stars

04Biological target and enzyme information querying

05Comprehensive bioactivity data access (IC50, Ki, EC50)

06Drug mechanism of action and clinical indication lookups

使用场景

01Identifying potent inhibitors for specific protein targets using bioactivity filters

02Conducting SAR studies using chemical similarity analysis and molecular properties

03Exploring drug repurposing opportunities through mechanism and indication lookups

What are Skills?·How to Install

Install with 🐟 Skill.Fish

npx skillfish add lifangda/claude-plugins chembl-database

For use in Claude.ai and ChatGPT

Download Skill