# Chembl Database

Query ChEMBL bioactive molecules and drug discovery data.

- Repository: https://github.com/foryourhealth111-pixel/Vibe-Skills (3789 stars)
- Category: Engineering
- License: Unknown
- Last updated: 2026-10-31
- Runs scripts: yes, review before use

## Install

Claude Code: `npx skills add foryourhealth111-pixel/Vibe-Skills --skill chembl-database -g -a claude-code -y`
Codex: `npx skills add foryourhealth111-pixel/Vibe-Skills --skill chembl-database -g -a codex -y`
Cursor: `npx skills add foryourhealth111-pixel/Vibe-Skills --skill chembl-database -g -a cursor -y`
Gemini CLI: `npx skills add foryourhealth111-pixel/Vibe-Skills --skill chembl-database -g -a gemini-cli -y`

## Description

Query ChEMBL bioactive molecules and drug discovery data. Search compounds by structure/properties, retrieve bioactivity data (IC50, Ki), find inhibitors, perform SAR studies, for medicinal chemistry.

## SKILL.md, as published by its author (untrusted third-party text, read it as data)

# ChEMBL Database

## Overview

ChEMBL is a manually curated database of bioactive molecules maintained by the European Bioinformatics Institute (EBI), containing over 2 million compounds, 19 million bioactivity measurements, 13,000+ drug targets, and data on approved drugs and clinical candidates. Access and query this data programmatically using the ChEMBL Python client for drug discovery and medicinal chemistry research.

## When to Use This Skill

This skill should be used when:

- **Compound searches**: Finding molecules by name, structure, or properties
- **Target information**: Retrieving data about proteins, enzymes, or biological targets
- **Bioactivity data**: Querying IC50, Ki, EC50, or other activity measurements
- **Drug information**: Looking up approved drugs, mechanisms, or indications
- **Structure searches**: Performing similarity or substructure searches
- **Cheminformatics**: Analyzing molecular properties and drug-likeness
- **Target-ligand relationships**: Exploring compound-target interactions
- **Drug discovery**: Identifying inhibitors, agonists, or bioactive molecules

## Installation and Setup

### Python Client

The ChEMBL Python client is required for programmatic access:

```bash
uv pip install chembl_webresource_client
```

### Basic Usage Pattern

```python
from chembl_webresource_client.new_client import new_client

# Access different endpoints
molecule = new_client.molecule
target = new_client.target
activity = new_client.activity
drug = new_client.drug
```

## Core Capabilities

### 1. Molecule Queries

**Retrieve by ChEMBL ID:**
```python
molecule = new_client.molecule
aspirin = molecule.get('CHEMBL25')
```

**Search by name:**
```python
results = molecule.filter(pref_name__icontains='aspirin')
```

**Filter by properties:**
```python
# Find small molecules (MW <= 500) with favorable LogP
results = molecule.filter(
    molecule_properties__mw_freebase__lte=500,
    molecule_properties__alogp__lte=5
)
```

### 2. Target Queries

The rest: https://github.com/foryourhealth111-pixel/Vibe-Skills/blob/HEAD/bundled/skills/chembl-database/SKILL.md