Whether you are focusing on small molecules, enzymes, or biologics, our AI-powered molecular design methods offer the most efficient screening of extensive libraries.
Design your ideal molecule from scratch – whether it is a protein, ligand, enzyme, or nucleic acid. Our advanced active learning generative models, fueled by diverse data sources, ensure impressive
performance.
Leverage our expertise and proprietary platform to optimize any molecule, enhancing its activity, specificity, ADMET properties, and more.
We are technology developers. Our team of scientists, passionate about molecular design, high-performance computing and AI, combines the speed of AI with the accuracy of physics-based modeling to deliver the best binders, with expert human judgment in the loop at every step. AI-native since 2018, 18 of our 52 publications (85% in high-impact journals) cover our AI technologies. We are modality-agnostic and have worked on more than 130 targets, 30% of them considered “undruggable”.
Our proprietary Monte-Carlo based algorithm for molecular modeling
AI algorithms developed for molecular modeling
XNAHub®: in silico platform to model and investigate natural and non-natural nucleic acids
We leverage our proprietary tools and benchmark publicly available ones to find the best solution for each specific project, across modalities.
2016
Year Founded
220+
Projects Delivered
100+
Clients
50%
Repeat Clients
Nostrum Biodiscovery is a computational drug discovery technology developer, spun out of the Barcelona Supercomputing Center (BSC-CNS) and the Institute for Research in Biomedicine (IRB Barcelona), two of Spain’s most internationally recognized research centers.
Physics-based simulation meets AI. Our proprietary platforms are built for the targets and modalities others can’t reach: degraders, molecular glues, RNA and nucleic acid therapeutics. PELE® brings physics-based precision to protein-ligand dynamics. XNAHub®, TPD-Suite®, GluePELE and PELETAC extend it to nucleic acids, degraders and glues, while ChaRNABERT adds AI for RNA. Together they form one workflow from target to optimized hit.
Headquartered in Barcelona with an office in Boston, we work with clients in more than 13 countries across Europe, the US and Asia, including five of the top ten global pharmaceutical companies.
Meet our teamNostrum News
November 2026
Our CSO Víctor Guallar is speaking at Drug Discovery Chemistry Europe in Barcelona (10-12 Nov), and we are hosting the DDC After Event on 10 Nov at 17:30h, InterContinental Hotel.
LINKNostrum News
October 2026
Our CSO Víctor Guallar presented at Discovery on Target in Boston, and our General Manager Marie-Eve Beaulieu met pharma partners in Osaka and Shonan iPark with the EU-Japan Centre.
LINKNostrum News
September 2026
Manel Gil Sorribes and Ferran Planas showed how we combine AI-driven design with physics-based modelling to navigate ultra-large chemical libraries.
LINKJoin a team of scientists and engineers building the next generation of computational drug discovery, in one of Europe’s most innovative and fast-growing companies in the field.