[ Industry case study — AI & Automation ]

AI assistant cuts compound research from months to hours

Netguru built a GenAI R&D assistant that lets Merck's chemists find and match molecules in scientific literature in hours instead of months.

Original project by Netguru ↗Industry reference — not a NexSum Labs engagement.

Client
Merck
Industry
Life sciences & chemicals
Services
Generative AI, Proof of concept, Data enrichment, Product design
Year
2024
Timeline
5 weeks
Location
Germany (Darmstadt)
Two scientists in a laboratory working with a microscope and test tubes
6 hours
to find molecules, vs. 6 months manually
5 weeks
to deliver the proof of concept
65
countries where the tool is relevant

The client

Merck is a German science and technology group active in healthcare, life science and electronics, employing around 62,000 people in 65 countries. Founded in 1668, it is the oldest operating chemical and pharmaceutical company in the world, and its experts continuously monitor scientific publications for new chemical compounds.

The challenge

Domain experts spent around six months manually combing literature to identify relevant molecules. The volume of text exceeded what mainstream LLMs could take in at once, so documents had to be split before processing. Merck's internal catalogue also lacked identifiers such as InChIKeys and CAS numbers, which blocked automatic matching against products. On top of that, the proof of concept had a hard five-week deadline and a fixed budget.

The solution

01Chemical extraction with LangChain

An extraction pipeline identifies each chemical mentioned in an article and its role, then assigns an official name and unique code so results are unambiguous.

02Enrichment from public chemical databases

Each compound is enriched with InChIKey, SMILES code, molecular formula, synonyms and CAS numbers pulled from large external databases.

03Catalogue matching

Identified molecules are checked against Merck's own catalogue to show whether the company already sells them.

04A chemist-friendly interface

Experts upload PDFs and review every result on one screen, including a 2D rendering of each chemical structure.

The results

The AI R&D Assistant reduced a roughly six-month manual research task to about six hours. The proof of concept shipped inside the five-week window and under budget, hosted on Merck's own AWS infrastructure. Because Merck operates in 65 countries, the tool is relevant across its global business.

“If I had to choose two words to summarize our collaboration with Netguru it would be speed and efficiency.”

Mark GreinerDigital Innovation Manager, Merck KGaA Darmstadt

Tools & stack

LangChainAzure OpenAIAWSExternal chemical databases

Original project by Netguru ↗ — published by the delivering agency, included here as an industry reference.

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