NovoMCP

Hosted MCP server that gives Claude a computational-chemistry engine — molecular profiling and ADMET on a precomputed compound layer, plus GPU-backed quantum chemistry, molecular dynamics, and docking through a paid compute tier.

   
Type MCP server (remote, HTTP)
Supplier Quant NexusAI
Availability Preview — research-preview access; the platform describes an application process for full access
Pricing Freemium — free tier (molecular profiling, ADMET, compliance screening); paid Core / Scale / Enterprise plans unlock Novo Compute (QM, MD, docking). Specific prices not published.
Capabilities Read/Write — read-only property/ADMET lookups; compute tools launch GPU simulation jobs
Verified degraded · 2026-07-27 — new self-host repo NovoMCP/novomcp appeared but launch not yet confirmed; hosted tier still gated
Security unknown · 2026-07-27 — NovoMCP/novomcp license NOASSERTION vs Apache-2.0 claim, day-old 2-star, not yet assessable

How to install

An API key (format nmcp_…) from app.novomcp.com is required for authentication.

  • Claude Code — direct MCP add (base engine, free-tier tools): 
    claude mcp add --transport http novo https://ai.novomcp.com/mcp
  • Claude Code — direct MCP add (Novo Compute, paid QM / MD / docking): 
    claude mcp add --transport http novo-compute https://compute.novomcp.com/mcp
  • Claude Desktop — Settings → Connectors → Add custom connector, URL https://ai.novomcp.com/mcp (or https://compute.novomcp.com/mcp for compute), then authenticate with your nmcp_… API key. Claude Desktop supports remote connectors natively for Pro/Max/Team/Enterprise accounts; on plans without native remote-connector support, use an mcp-remote proxy entry in claude_desktop_config.json: 
    {
  "mcpServers": {
    "novo": {
      "command": "npx",
      "args": ["mcp-remote", "https://ai.novomcp.com/mcp", "--header", "Authorization: Bearer nmcp_YOUR_KEY"]
    }
  }
}

    (replace nmcp_YOUR_KEY with your API key from app.novomcp.com.)

What it does

Base engine (ai.novomcp.com, free tier) — a precomputed molecular-intelligence layer over ~122M compounds:

  • Molecular profiling and physicochemical property calculation.
  • ADMET prediction via ~31 ML models spanning absorption, distribution, metabolism, excretion, and toxicity.
  • Regulatory / compliance screening (FAVES assessment across multiple jurisdictions).
  • Literature, patent, and clinical-trial search; target discovery from omics data.

Novo Compute (compute.novomcp.com, paid) — GPU / quantum simulation:

  • Quantum chemistry via GFN2-xTB semi-empirical QM; conformer generation and strain-energy calculations.
  • GPU molecular dynamics via GROMACS (e.g. protein–ligand binding stability over nanosecond timescales); a QM-to-force-field bridge (MCPB.py) for metalloprotein MD.
  • GPU-accelerated molecular docking via AutoDock-GPU.
  • Lead optimization via scaffold hopping; pharmacogenomic patient stratification.

Primary use cases: ADMET / property triage of candidate molecules, GPU MD of protein–ligand complexes, semi-empirical QM and docking without local HPC.

Notes

Commercial, closed-source hosted service maintained by Quant NexusAI Inc.; no client-side source or license is published — treat it as a proprietary SaaS connector rather than an OSS tool. Access is gated: the marketing site describes a research preview open to a small group of PIs, postdocs, and research engineers with an application step, while the docs describe a self-serve free tier and paid compute plans — confirm your access path at app.novomcp.com before relying on it. The free tier covers profiling / ADMET / compliance; QM, MD, and docking require a paid Novo Compute plan and hit a separate compute.novomcp.com endpoint. Pricing figures for the paid tiers are not published — contact the vendor. The ADMET / property and literature-search surfaces overlap dedicated catalog entries (e.g. pyTDC, PubMed); NovoMCP’s distinct value is the bundled GPU QM / MD / docking behind one connector.

Sources

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