chembl-search

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ChEMBL Search

ChEMBL搜索

Search the complete ChEMBL database of bioactive molecules, drug targets, and binding data using natural language queries powered by Valyu's semantic search API.

使用Valyu语义搜索API提供的自然语言查询功能，搜索完整的ChEMBL生物活性分子、药物靶点和结合数据库。

Why This Skill is Powerful

该工具的强大之处

No API Parameter Parsing: Just pass natural language queries directly - no need to construct complex search parameters
Semantic Search: Understands the meaning of your query, not just keyword matching
Full-Text Access: Returns complete compound and target information
Image Links: Includes molecular structures and data visualizations
Comprehensive Coverage: Access to all ChEMBL bioactive molecule data for drug discovery

无需解析API参数：直接传入自然语言查询，无需构建复杂的搜索参数
语义搜索：理解查询的含义，而非仅进行关键词匹配
全文访问：返回完整的化合物和靶点信息
图片链接：包含分子结构和数据可视化内容
全面覆盖：可访问ChEMBL所有用于药物研发的生物活性分子数据

Requirements

要求

Node.js 18+ (uses built-in fetch)
Valyu API key from https://platform.valyu.ai ($10 free credits)

Node.js 18+（使用内置的fetch）
从https://platform.valyu.ai获取Valyu API密钥（赠送10美元免费额度）

CRITICAL: Script Path Resolution

重要提示：脚本路径解析

The

scripts/search

commands in this documentation are relative to this skill's installation directory.

Before running any command, locate the script using:

bash

CHEMBL_SCRIPT=$(find ~/.claude/plugins/cache -name "search" -path "*/chembl-search/*/scripts/*" -type f 2>/dev/null | head -1)

Then use the full path for all commands:

bash

$CHEMBL_SCRIPT "kinase inhibitors" 15

本文档中的

scripts/search

命令是相对于该工具的安装目录的。

在运行任何命令之前，请使用以下命令定位脚本：

bash

CHEMBL_SCRIPT=$(find ~/.claude/plugins/cache -name "search" -path "*/chembl-search/*/scripts/*" -type f 2>/dev/null | head -1)

然后使用完整路径执行所有命令：

bash

$CHEMBL_SCRIPT "kinase inhibitors" 15

API Key Setup Flow

API密钥设置流程

When you run a search and receive

"setup_required": true

, follow this flow:

Ask the user for their API key: "To search ChEMBL, I need your Valyu API key. Get one free ($10 credits) at https://platform.valyu.ai"
Once the user provides the key, run:
bash
```
scripts/search setup <api-key>
```
Retry the original search.

当你运行搜索并收到

"setup_required": true

时，请按照以下流程操作：

向用户索要API密钥： "要搜索ChEMBL，我需要你的Valyu API密钥。可从https://platform.valyu.ai免费获取（赠送10美元额度）"
用户提供密钥后，运行：
bash
```
scripts/search setup <api-key>
```
重试原搜索请求。

When to Use This Skill

适用场景

Finding bioactive compounds for drug discovery
Target-based compound searching
Compound property optimization
Assay data and biological activity research
Structure-activity relationship studies
Lead compound identification

为药物研发查找生物活性化合物
基于靶点的化合物搜索
化合物属性优化
试验数据和生物活性研究
构效关系研究
先导化合物识别

Output Format

输出格式

json

{
  "success": true,
  "type": "chembl_search",
  "query": "kinase inhibitors",
  "result_count": 10,
  "results": [
    {
      "title": "Compound/Assay Title",
      "url": "https://chembl.org/...",
      "content": "Compound data, targets, assay results...",
      "source": "chembl",
      "relevance_score": 0.95,
      "images": ["https://example.com/structure.png"]
    }
  ],
  "cost": 0.025
}

json

{
  "success": true,
  "type": "chembl_search",
  "query": "kinase inhibitors",
  "result_count": 10,
  "results": [
    {
      "title": "Compound/Assay Title",
      "url": "https://chembl.org/...",
      "content": "Compound data, targets, assay results...",
      "source": "chembl",
      "relevance_score": 0.95,
      "images": ["https://example.com/structure.png"]
    }
  ],
  "cost": 0.025
}

Processing Results

结果处理

With jq

使用jq工具

bash

undefined

bash

undefined

Get compound titles

scripts/search "query" 10 | jq -r '.results[].title'

Get URLs

scripts/search "query" 10 | jq -r '.results[].url'

Extract full content

scripts/search "query" 10 | jq -r '.results[].content'

undefined

scripts/search "query" 10 | jq -r '.results[].content'

undefined

Common Use Cases

常见用例

Drug Discovery

药物研发

bash

undefined

bash

undefined

Find lead compounds

scripts/search "JAK2 selective inhibitors for myelofibrosis" 50

undefined

scripts/search "JAK2 selective inhibitors for myelofibrosis" 50

undefined

Target Validation

靶点验证

bash

undefined

bash

undefined

Search for target information

scripts/search "protein kinase B binding assays" 20

undefined

scripts/search "protein kinase B binding assays" 20

undefined

SAR Analysis

构效关系分析

bash

undefined

bash

undefined

Find structure-activity relationships

scripts/search "benzimidazole derivatives anticancer activity" 15

undefined

scripts/search "benzimidazole derivatives anticancer activity" 15

undefined

Mechanism Research

作用机制研究

bash

undefined

bash

undefined

Search for mechanism data

scripts/search "allosteric modulators of NMDA receptors" 25

undefined

scripts/search "allosteric modulators of NMDA receptors" 25

undefined

Error Handling

错误处理

All commands return JSON with

success

field:

json

{
  "success": false,
  "error": "Error message"
}

Exit codes:

```
0
```
- Success
```
1
```
- Error (check JSON for details)

所有命令返回的JSON中包含

success

字段：

json

{
  "success": false,
  "error": "Error message"
}

退出码：

```
0
```
- 成功
```
1
```
- 错误（查看JSON获取详细信息）

API Endpoint

API端点

Base URL:
```
https://api.valyu.ai/v1
```
Endpoint:
```
/search
```
Authentication: X-API-Key header

基础URL:
```
https://api.valyu.ai/v1
```
端点:
```
/search
```
身份验证: X-API-Key请求头

Architecture

架构

scripts/
├── search          # Bash wrapper
└── search.mjs      # Node.js CLI

Direct API calls using Node.js built-in

fetch()

, zero external dependencies.

scripts/
├── search          # Bash wrapper
└── search.mjs      # Node.js CLI

使用Node.js内置的

fetch()

直接调用API，无外部依赖。

Adding to Your Project

集成到你的项目中

If you're building an AI project and want to integrate ChEMBL Search directly into your application, use the Valyu SDK:

如果你正在构建AI项目，希望将ChEMBL搜索直接集成到应用中，请使用Valyu SDK：

Python Integration

Python集成

python

from valyu import Valyu

client = Valyu(api_key="your-api-key")

response = client.search(
    query="your search query here",
    included_sources=["valyu/valyu-chembl"],
    max_results=20
)

for result in response["results"]:
    print(f"Title: {result['title']}")
    print(f"URL: {result['url']}")
    print(f"Content: {result['content'][:500]}...")

python

from valyu import Valyu

client = Valyu(api_key="your-api-key")

response = client.search(
    query="your search query here",
    included_sources=["valyu/valyu-chembl"],
    max_results=20
)

for result in response["results"]:
    print(f"Title: {result['title']}")
    print(f"URL: {result['url']}")
    print(f"Content: {result['content'][:500]}...")

TypeScript Integration

TypeScript集成

typescript

import { Valyu } from "valyu-js";

const client = new Valyu("your-api-key");

const response = await client.search({
  query: "your search query here",
  includedSources: ["valyu/valyu-chembl"],
  maxResults: 20
});

response.results.forEach((result) => {
  console.log(`Title: ${result.title}`);
  console.log(`URL: ${result.url}`);
  console.log(`Content: ${result.content.substring(0, 500)}...`);
});

See the Valyu docs for full integration examples and SDK reference.

typescript

import { Valyu } from "valyu-js";

const client = new Valyu("your-api-key");

const response = await client.search({
  query: "your search query here",
  includedSources: ["valyu/valyu-chembl"],
  maxResults: 20
});

response.results.forEach((result) => {
  console.log(`Title: ${result.title}`);
  console.log(`URL: ${result.url}`);
  console.log(`Content: ${result.content.substring(0, 500)}...`);
});

更多完整的集成示例和SDK参考，请查看Valyu文档。