NovoMCP | Molecular Intelligence for Any AI
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Molecular Intelligence for Any AI

Ask about any molecule

Toxicity. Drug-likeness. Regulatory status. CYP450 interactions. 84 properties pre-computed across 122 million compounds, returned in under 50 milliseconds. Not a database—a research-grade intelligence layer inside any MCP-compatible AI assistant.

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122M+
Enriched compounds
84
Properties each
<50ms
Response time
8
Regulatory databases

Quick setup

Works with any MCP-compatible AI client. Claude, ChatGPT, Cursor, Windsurf, GitHub Copilot, and more.

Claude Desktop / Web / Mobile

1. Settings → Connectors → Add custom connector 2. Enter URL: https://ai.novomcp.com/mcp 3. Click Connect — a login page opens 4. Enter your API key 5. Done!

Claude Code (Terminal)

1. claude mcp add --transport http novomcp https://ai.novomcp.com/mcp 2. claude 3. /mcp → authenticate in browser 4. Done! 27 tools now available

Cursor / Windsurf

1. Settings → MCP → Add server 2. Enter URL: https://ai.novomcp.com/mcp 3. Authenticate with your API key 4. Done! All tools available in chat

Other MCP Clients

Server URL: https://ai.novomcp.com/mcp Transport: Streamable HTTP Auth: OAuth 2.0 (automatic) or API key header

NovoMCP uses standard MCP with OAuth for seamless authentication. Any client that supports the Model Context Protocol can connect—just add the URL and authenticate. Auth tokens are stored securely and refresh automatically.

Then ask your AI: "What's the ADMET profile of aspirin?"

What's inside

Pre-computed ADMET

84 properties per molecule—hepatotoxicity, cardiotoxicity, CYP450 interactions, drug-likeness. Computed once across 122M compounds. Instant retrieval, no model queue. Novel compounds computed on-the-fly via RDKit.

FAVES compliance—inline, not at the gate

DEA, FDA, EPA, CWC, EU REACH—eight jurisdictions screened as part of every prediction, not as a manual step after. Controlled substance detection with scaffold pattern matching. Context-aware for intended use. Compliance as a compute layer, not a checkpoint.

Lead optimization

Generate drug-like variants targeting specific QED, LogP, and similarity thresholds. NVIDIA MolMIM under the hood. Every output auto-screened through FAVES before it's returned.

Structure prediction

3D protein structures from sequences via OpenFold3. Accepts protein names, PDB IDs, or raw sequences. Returns PDB files with confidence scores.

Research search

Semantic search across 14,000+ papers, 2,400+ patents, 250,000+ preprints, 500,000+ clinical trials, and 2.4M ChEMBL compounds. One query, complete landscape.

Bidirectional data pipelines

Pull compounds from your Databricks or Snowflake warehouse, run ADMET and compliance processing, push enriched results back. Also push results to BigQuery or Supabase. Schema discovery and AI-assisted field mapping included.

Interactive visualizations

3D molecule viewers, ADMET radar charts, protein structures, compliance dashboards—rendered inline in supporting clients. No external tools.

Available tools

27 tools, 5 resources, and 4 prompts—all included with every account.

Molecular Intelligence
get_molecule_profile
Full molecular profile with ADMET predictions and regulatory compliance. Pre-computed for 122M+ compounds.
get_molecule_info
Basic properties via RDKit: molecular weight, LogP, TPSA, hydrogen bond donors/acceptors.
calculate_properties
On-demand RDKit property calculation: MW, LogP, LogD, TPSA, SA Score, Lipinski/Veber violations.
get_3d_properties
32+ 3D molecular properties from conformer generation: geometry, energy, electrostatics, surface/volume.
search_similar
Find structurally similar molecules using Tanimoto similarity across our database.
filter_molecules
Filter by criteria: molecular weight, LogP, QED. Exclude controlled substances. Find Lipinski-compliant candidates.
batch_profile
Profile multiple molecules in one request. Up to 100 compounds per call.
ADMET & Optimization
predict_admet
40+ ADMET predictions from ML models: cardiotoxicity, CYP450, hepatotoxicity, nuclear receptors.
optimize_molecule
Generate optimized variants with NVIDIA MolMIM. Target QED, LogP, similarity. Auto-FAVES filtering.
check_compliance
Full FAVES assessment with context: Fairness, Accountability, Validity, Ethics, Safety.
screen_library
Screen compound libraries up to 1000 molecules with optional full FAVES assessment.
Structure Prediction
get_protein_structure
Smart protein resolver. Accepts names (EGFR, CDK2), PDB IDs, or sequences. Returns experimental structures or OpenFold3 predictions with 3D visualization.
predict_structure
3D protein structure prediction with OpenFold3. Submit sequences, get PDB files with confidence scores.
get_structure_result
Retrieve completed structure predictions. Check status and download PDB files with confidence scores.
Literature & Data Search
search_literature
Semantic search across 14,000+ curated drug discovery papers. Returns titles, authors, DOIs.
search_patents
Search 2,400+ USPTO pharmaceutical patents by topic. Returns patent numbers, applicants, abstracts.
search_biorxiv
Search bioRxiv/medRxiv preprint servers for latest research. 250k+ preprints with DOIs and abstracts.
search_chembl
Search ChEMBL database for compounds, targets, and bioactivity data. 2.4M compounds with SMILES and activity.
search_clinical_trials
Search ClinicalTrials.gov for clinical studies. 500k+ trials with status, phase, and enrollment data.
Data Connectors & Platform
pull_from_source
Bidirectional data pipeline: pull compounds from Databricks/Snowflake, run ADMET + FAVES processing, push enriched results back. Preview, estimate, execute.
list_connections
List configured data export connections for your organization. Shows connection status and available destinations.
discover_schema
Discover target system tables, columns, and types across 4 connector adapters.
preview_mapping
Preview field mapping between NovoMCP tool output and target connector. AI-assisted mapping with confidence scores.
export_results
Write molecular intelligence data to Snowflake, BigQuery, Databricks, Supabase, and more.
get_platform_info
Platform information: database statistics, ADMET capabilities, compliance lists.
get_job_status
Check status of async jobs (structure prediction, etc.).
get_credit_usage
Check your credit balance, usage statistics, and research value realized with an interactive dashboard.

Simple pricing

Try everything free. Scale when you're ready.

Free Trial
$0
250 credits · 30 days
  • Access all 27 tools
  • ADMET predictions (40+ models)
  • Molecule optimization
  • Structure prediction
  • FAVES compliance checks
  • Literature & patent search
  • No data connectors
Enterprise
Request Access
Unlimited credits
  • Everything in Free Trial
  • Data warehouse integration
  • Full FAVES compliance suite
  • Custom SLAs
  • Dedicated support
  • Contact sales →

Works with any MCP client

Claude. ChatGPT. Cursor. Windsurf. GitHub Copilot. One URL, one API key, and every tool appears in your conversation. No SDKs to install, no dashboards to learn, no context switching.

Your workflow doesn't change. It just gains molecular intelligence.

One-click setup Add the URL, authenticate once. OAuth handles the rest. Tokens refresh automatically.
Natural language No query syntax to learn. Describe what you need—your AI picks the right tools.
Always current New tools and data updates ship server-side. Your setup never goes stale.

Start in under a minute

One URL. One API key. Complete molecular intelligence in your next conversation.

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