NovoMCP

NovoMCP brings the computational chemistry engine behind drug discovery and materials science into Microsoft Word. Highlight any SMILES string in your manuscript and the NovoMCP taskpane returns a full molecular profile — chemical properties, 31 ADMET predictions, FAVES regulatory compliance, structural alerts, similarity search across 122 million molecules, and on-demand quantum calculations — without leaving the document.

WHO IT IS FOR

Researchers, medicinal chemists, regulatory writers, and patent attorneys who draft documents that reference small molecules. If your workflow involves typing SMILES into a Word document and then opening five other tools to characterize each one, NovoMCP collapses the loop.

WHAT YOU GET

— Profile tab: molecular weight, logP, TPSA, rotatable bonds, H-bond donors and acceptors, QED v2, Lipinski compliance, BOILED-Egg classification.

— ADMET tab: 31 machine-learning models including CYP3A4/2D6/2C9 substrates and inhibitors, hERG, AMES mutagenicity, hepatotoxicity, clearance, half-life, solubility, plasma protein binding, P-glycoprotein, and blood-brain barrier permeability. Five endpoints hold state-of-the-art results on the TDC benchmark (NovoExpert-2).

— Compliance tab: FAVES v4.1 regulatory screening. Pass/fail verdict plus the specific structural alerts and toxicophores triggered, with PAINS filter, Brenk filter, and 24 additional medicinal chemistry filters.

— Similar tab: vector search across 122 million PubChem molecules. Tanimoto threshold adjustable from 0.6 to 0.95. Returns scored hits with one-click profile lookups.

— Advanced tab (compute tier only): on-demand quantum chemistry — pKa prediction, aqueous solubility with temperature dependence, bond dissociation energies, HOMO/LUMO frontier orbital energies. Backed by xTB, CREST, Psi4, and AIMNet2 NNP services.

— Document scan: one-click table scanner finds every SMILES in your tables and verifies the property columns against fresh predictions. Catches transcription errors and stale values before submission.

— Insert results back into Word: every result panel has an "Insert as Word table" button. The reference and the prediction live in the same document.

CLINICAL OUTCOMES (PREVIEW)

NovoExpert-3 predicts Phase II clinical success probability for compounds in cardiovascular, GI, and mainstream therapeutic areas. The model is validated for these domains and the taskpane flags it explicitly when used outside its training distribution.

HOW IT CONNECTS

You bring your own NovoMCP API key. Free Core keys (prefix nmcp_) unlock profiles, ADMET, compliance, and similarity. Compute keys (prefix ncmcp_) on Scale or Enterprise tiers unlock the Advanced tab. Both are issued at https://novomcp.com after account creation. No document content is sent to NovoMCP servers — only the SMILES strings you choose to analyze, namespaced with the X-Novo-Surface: word-addin-v1 header for audit isolation.

The same engine powers NovoMCP's Chrome extension, our MCP server in Claude and Gemini, and the Novo dashboard. Funnel state propagates across surfaces — a profile you ran in Word is visible in Claude immediately, and vice versa.

PRIVACY

API keys are stored in the add-in's sandboxed localStorage per Office's add-in security model. No document content beyond explicit user-selected SMILES leaves your machine. No PII beyond the account email registered with NovoMCP. No cross-document tracking. Full policy at https://novomcp.com/privacy.

GETTING STARTED

After install, click NovoMCP on the Home ribbon → paste your API key → highlight any SMILES in your document and the Profile tab populates immediately.

Pricing and account creation: https://novomcp.com/pricing