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Who’s working on AI and computational drug discovery?

Machine learning has joined docking, simulation and QSAR in early drug discovery, from predicting binding and properties to designing new molecules, and the open questions are about data, validation and how well models hold up in the lab. This page shows how much of that work the Helikon Research Graph holds and gives you a problem statement to run in Partner Search.

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What the Helikon Research Graph holds on AI and computational drug discovery

45,000+

researchers

105,000+

publications

20+

U.S. patents

Counts from the Helikon Research Graph on 13 October 2026, rounded down. Each figure is counted on its own, so they aren’t added together.

How these were counted
  • Publications: papers whose title, author names or research topics match the keyword set below, the same text the Literature search reads.
  • U.S. patents: granted U.S. patents whose text matches the keyword set and that carry at least one of these CPC subclasses: G16C, G16B, G06N, G16H. That is the Patents search with the CPC subclass field set.
  • Researchers: people in the graph who authored a matching publication or are named inventors on a matching patent.
  • Keyword set: "AI drug discovery" OR "AI-driven drug discovery" OR "AI-based drug discovery" OR "artificial intelligence in drug discovery" OR "artificial intelligence for drug discovery" OR "machine learning for drug discovery" OR "machine learning in drug discovery" OR "deep learning for drug discovery" OR "deep learning in drug discovery" OR "AI-driven drug design" OR "machine learning drug design" OR "deep learning drug design" OR "de novo drug design" OR "de novo molecular design" OR "generative molecular design" OR "molecular generation" OR "generative chemistry" OR "molecular property prediction" OR "drug-target interaction prediction" OR "drug-target affinity" OR "binding affinity prediction" OR "virtual screening" OR "QSAR" OR "quantitative structure-activity relationship" OR "protein structure prediction" OR "AlphaFold" OR "computational drug discovery" OR "computational drug repurposing"

Try it on a real problem

Partner Search ranks researchers against a problem statement by what their publications, patents and profiles say. This one’s ready to run. Edit it to fit your project.

We have a kinase inhibitor series with about 2,000 measured compounds, and our property prediction models fail on new scaffolds. Looking for a group with molecular property prediction and generative design that has validated its predictions with synthesis and assay data.
Run this in Partner Search

Who’s working on this

Computational chemistry, medicinal chemistry, pharmacology and computer science groups at universities, and company teams in pharmaceuticals, biotechnology and software. Patents in this area rarely describe themselves in these terms, so the patent count is small and most of the evidence is in publications.

Universities and research labs

Ranked by researchers with work in this area, researchers whose main topic it is, and the U.S. patents they own.

  1. University of North Carolina at Chapel Hill

    760 researchers · 1,118 publications

  2. University of Pittsburgh

    500 researchers · 723 publications

  3. Pennsylvania State University

    266 researchers · 339 publications · 1 U.S. patent

  4. University of Michigan

    524 researchers · 952 publications

  5. University of California, Irvine

    352 researchers · 546 publications

  6. Stanford University

    194 researchers · 809 publications · 1 U.S. patent

  7. National Institutes of Health

    207 researchers · 1,033 publications

  8. Carnegie Mellon University

    181 researchers · 325 publications

Companies

Ranked by the U.S. patents they own in this area and the researchers who work on it.

  1. IBM

    63 researchers · 90 publications · 2 U.S. patents

  2. Pfizer

    311 researchers · 1,016 publications

  3. Procter & Gamble

    15 researchers · 87 publications · 1 U.S. patent

  4. Merck & Co.

    286 researchers · 678 publications

  5. Codexis

    3 researchers · 2 publications · 2 U.S. patents

  6. Microsoft

    20 researchers · 45 publications · 1 U.S. patent

  7. Bristol-Myers Squibb

    224 researchers · 448 publications

  8. Eli Lilly

    126 researchers · 607 publications

Specialists

Organizations where at least a quarter of their researchers work in this area.

  1. Schrodinger

    38 researchers · 218 publications

  2. Relay Therapeutics

    11 researchers · 52 publications

  3. Blueprint Medicines

    8 researchers · 15 publications

  4. Certara

    8 researchers · 38 publications

  5. Broad Institute

    96 researchers · 351 publications

  6. Frederick National Laboratory for Cancer Research

    26 researchers · 207 publications

  7. Promega

    37 researchers · 45 publications

  8. HUN-REN Research Centre for Natural Sciences · Hungary

    11 researchers · 146 publications

From the Helikon Research Graph on 13 October 2026. Researchers are people now at the organization who authored a matching publication or are named inventors on a matching patent. Publications are matching publications that list the organization among their authors’ affiliations at the time of publication, counted once each. Patents are matching U.S. patents the organization owns. Each name opens the organization’s page on Helikon Labs.

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