ToxMCP is a suite of guardrailed, auditable agentic workflows for computational toxicology delivered through the Model Context Protocol (MCP).
- Preprint (bioRxiv): https://doi.org/10.64898/2026.02.06.703989
- Citation metadata:
CITATION.cff
- Pick a module below (CompTox is the showcase; ADMETlab is the lowest-friction).
- Follow that repo’s Quickstart TL;DR.
- Verify with the Verification (smoke test) curl snippet.
- CompTox MCP: http://localhost:8000
- O-QT MCP: http://localhost:8001
- PBPK MCP: http://localhost:8002
- AOP MCP: http://localhost:8003
- ADMETlab MCP: http://localhost:8200
MCP (Model Context Protocol) is a standard way for LLM clients/orchestrators to call external tools over a structured interface. See the official MCP docs/spec: https://modelcontextprotocol.io/
| Module | What it covers | Upstream dependency | Requirements | Repo |
|---|---|---|---|---|
| CompTox MCP | Identity, hazard, exposure | EPA CompTox API | API key required (CTX_API_KEY) |
https://github.com/ToxMCP/comptox-mcp |
| ADMETlab MCP | Rapid ADMET prediction + utilities | ADMETlab 3.0 API | No key by default (upstream may rate-limit) | https://github.com/ToxMCP/admetlab-mcp |
| AOP MCP | Mechanistic pathways + authoring workflows | AOP-Wiki / AOP-DB / federation | Internet access recommended | https://github.com/ToxMCP/aop-mcp |
| O-QT MCP | OECD QSAR Toolbox workflows + reports | OECD QSAR Toolbox WebAPI | Requires QSAR Toolbox WebAPI access | https://github.com/ToxMCP/oqt-mcp |
| PBPK MCP | PBPK simulation control + PK analytics | Open Systems Pharmacology Suite | Local engine setup (see repo) | https://github.com/ToxMCP/pbpk-mcp |
- If you want the lowest-friction first run, start with ADMETlab MCP.
- If you want the most on-brand toxicology dataset integration, start with CompTox MCP (you’ll need an API key).
Start here: docs/README.md
- Each MCP server is versioned and released independently.
- Some modules depend on proprietary or rate-limited upstream services—check each module README for exact setup.
ToxMCP was developed in the context of the VHP4Safety project (see: https://github.com/VHP4Safety) and related research/engineering efforts.
Funding: Dutch Research Council (NWO) — NWA.1292.19.272 (NWA programme)
This suite integrates with third-party data sources and services (e.g., EPA CompTox, ADMETlab, AOP resources, OECD QSAR Toolbox, Open Systems Pharmacology). Those upstream resources are owned and governed by their respective providers; users are responsible for meeting any access, API key, rate limit, and license/EULA requirements described in each module.
Apache-2.0
Djidrovski, I. ToxMCP: Guardrailed, Auditable Agentic Workflows for Computational Toxicology via the Model Context Protocol. bioRxiv (2026). https://doi.org/10.64898/2026.02.06.703989
@article{djidrovski2026toxmcp,
title = {ToxMCP: Guardrailed, Auditable Agentic Workflows for Computational Toxicology via the Model Context Protocol},
author = {Djidrovski, Ivo},
journal = {bioRxiv},
year = {2026},
doi = {10.64898/2026.02.06.703989},
url = {https://doi.org/10.64898/2026.02.06.703989}
}Citation metadata: CITATION.cff
Please see CONTRIBUTING.md. If you’re not sure which repository to use, open an issue here: https://github.com/ToxMCP/toxmcp/issues
See SUPPORT.md.