Nostrum Biodiscovery’s Customer-Tailored Solutions

Nostrum Biodiscovery is a spin-off from the Barcelona Supercomputing Center (BSC-CNS) and the Institute for Research in Biomedicine (IRB), two of the most recognized Spanish international research centers. We are based in Barcelona, Spain.

We provide advanced technologies in Molecular Modelling. With a focus on efficiency, innovation, and accessibility, Nostrum Biodiscovery is committed to providing cutting-edge solutions to the global scientific community.

Drug Discovery Services

Nostrum Biodiscovery’s customer-tailored solutions are based on state-of-the-art proprietary and 3rd-party software, combined with the latest development on AI. We use best in-class Molecular Modeling (MM) for data augmentation and fine-tuning of dedicated machine-learning algorithms. In particular, our flagship algorithm PELE, uses a unique Monte-Carlo approach to create thousands of micro simulations that can learn from randomness or experimental data and drastically speed up early phases of drug discovery.

We have built a dedicated AI-based platform for high-throughput virtual screening and molecule generation. By combining AI and MM algorithms we are able to screen billions of compounds from the ENAMINE Real Space library in hours. Furthermore, our generative algorithms are able to build molecules specific for a target of interest with large structural divergence from already known binders. Altogether, they are able to efficiently find answers for any target of interest, in a minimal amount of time, with unprecedented hit rates.


We can apply our technology to various biological situations :

  • Small Molecules
  • Antibodies
  • Immunologics
  • Degraders
  • Oligonucleotides

Thanks to the same technology, we also provide services in protein engineering, especially enzyme engineering.

Our Results

Our molecular modeling validation cycle ranges from 30 to 70% success hit rate, with an average of 48h per cycle and 2 weeks per full prediction. We are proud to have 95% returning customers, in over 12 countries worldwide. We are currently expanding both our customer base and business model by co-developping IP with strategic partnerships.

We’d love to discuss with you how we can help you find solutions to your molecular needs. Get in touch with us at or take a look at our website:

About Drug Discovery Innovation Programme 2023

Drug Discovery Innovation Programme is an invitation-only and one of the best platforms to learn the latest insights and develop lasting business relationships.

This year’s Drug Discovery Innovation Programme will highlight the challenges discovery pipelines have faced due to COVID-19 and will put a spotlight on thec adoption of technology to finding the solutions.

With over 100+ attendees, learn how modernization in R&D processes is fundamentally changing what the drug discovery research will look like in the next two to five years.

So, join us in 2023 for an in-person experience and 2-days of top-level strategic content and the current scientific insights, networking, and discussions from leading global pharmaceutical R&D executives.

Companies in attendance for 2023 will include Servier Pharmaceuticals, Monte Rosa Therapeutics, University of Oxford, WPD Pharmaceuticals, AISA Therapeutics, Anima Biotech, PDC*line Pharma, Eli Lillly and Company, Symphogen, IRB Barcelona, Axonis Therapeutics, Genentech, Arakis Therapeutics, Johnson & Johnson, Amgen, Revitale Pharma, Progenra Inc, CERo Therapeutics, Merck and much more.

So, why wait? Register with us to learn more!