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The ISQBP President’s meeting is held every two years acting as a meeting point for the community working on molecular simulations of biomolecular systems.

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The Bio convention is one of the greatest events of the year to catch up with customers, investors and partners.

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Here we go... the video of the chess tournament which took place on DEC 20th. Hope you'd enjoy it and congrats to the champ!

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NBD has appointed Dr. Emilio Díez, former GSK VP as new member of the Strategic Advisory Board.

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Custom solutions for rational drug design.

NBD | Nostrum Biodiscovery is a young enterprise created in 2015 which aims to collaborate with pharmaceutical and biotech companies dedicated to the development of drugs and molecules of biotechnological interest. The main focus of NBD is based on helping these companies to maximize the success of their drug discovery and development process and consequently, increasing their market success.

The fact is that R+D policies are experimenting a significant paradigm change. Basically, the pharmaceutical industry has changed its discovery in-house model into a partially outsourced risk system. Thus, the companies not only are reducing their costs but they can also expand their strategies regarding risk distribution and technological expansion, especially in terms of the quality and diversity of their innovation.


NBD is a biotech company working together with several major pharmaceutical companies in Europe and the US and has a wide knowledge of the requirements of pharmaceutical companies working in rational drug design. NBD advantages are its technologies, allowing the saving of costs and the acceleration of the whole process. Secondly, the level of calculation and prediction capacity by computation, which directly impacts research reliability. Lastly, the team experience and the research excellence which has been strongly demonstrated by the internationally-recognized institutions that support this project for years now.

Rethink Drug Development
High-performance Computing
Accelerate Drug Pipeline
Redesign and Rationalize Discovery
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Company Overview




Modesto Orozco


Prof. Modesto Orozco will lead the R+D+I department. He is a senior scientist with more than 400 publications, above 10,000 citations and a H-index of 72. It has been honoured with different national and international awards and recognitions and holds an Advanced ERC Grant.

He also has been directed for a decade the Structural Bioinformatics Node of the National Institute of Bioinformatics, providing support to the Spanish community in a wide range of project. Prof. Orozco is also advisor of different pharmaceutical companies and has helped to put in clinical trials several drugs. The Department of Life Sciences he is directing is now supporting a large series of projects both in the field of structural bioinformatics and genomics, with special emphasis in projects related to personalized medicine. BSC has made a large effort to support omics projects and aim to centralize data process, storage and managing in Spain.



NBD is involved in the application of computational chemistry tools aimed at accelerating, streamlining and optimizing the design of small molecules in early discovery. In order to perform most of rational small molecule design NBD is endowed, among a series of different softwares, with one of the most highly regarded platforms in the industry, the Schrodinger suite of programs.

NBD scientists have the experience and tools needed to handle cheminformatics problems such as small molecule library management, chemical space and diversity analysis, in silico combinatorial library construction, drug-likeness and in silico safety profiling.
NBD scientists have all tools needed to implement a ligand-based approach to the design of new small molecules with biological activity, from 2D similarity to 3D molecular alignment and shape and pharmacophore-based perception and screening.
NBD have ample experience in structure-based methods applied in drug discovery projectsboth from an academic and an industrial perspective. NBD is endowed with all tools needed to implement a structure-based approach to the design of new small molecules with biological activity, from target druggability and flexibility assessment, to docking, in silico fragment screening, molecular dynamics and homology modeling.


NBD is involved in the application of bioinformatics and simulation tools aimed at unveiling the genetic basis of disease, the pathological changes associated to mutations, the genetic variation among different sub-populations and their relationships with disease risk, patient stratification and response to therapy. The deluge of omics-based data is progressively being incorporated earlier in discovery and development projects.

NBD scientists have a wide experience in the macromolecular simulation field, having been engaged for decades in in silico studies of structure and flexibility of DNA, RNA and chemically modified nucleic acids, where a great effort has been devoted to the development and improvement of currently available force fields. They have also been involved in different projects of enzyme engineering, where not only the affinity but also the kinetics of binding plays a crucial role.
NBD scientists have been involved in many national and international genomics initiatives, such as the sequencing of the tomato genome, genome-wide studies of mutations associated to chronic lymphocytic leukemia, the development of in silico tools for the annotation of mutations in cancer, genome-wide prediction of promoter regions, epigenetics processes associated to the packaging of DNA in nucleosomes and others.



Proprietary Technologies

The company will use cutting-edge technologies, and one of its business lines will involve supporting the development of drugs for precision medicine.
PELE Simulation

Software for predicting the dynamic interactions between proteins and ligands.

+ More info PELE

ED/MD Simulation

Method to explore the flexibility of macromolecular targets and their use in rational drug design.

+ More info ED/MD


Suite of programmes that facilitates rapid workflows to automate molecular dynamics calculations.

+ More info MDWeb


A database that holds simulations of more than 1700 proteins. This is the second-largest database of this nature worldwide.

+ More info MoDEL


Virtual compound library built with synthetic chemical knowledge with the purpose of complementing the chemistry available in current catalogues.

+ More info ChemistriX

Third-party Technologies

In order to perform most of rational small molecule design tasks NBD is endowed, among a series of different softwares, with one of the most highly regarded platforms in the industry, the Schrodinger suite of programmes.

"Things are as they are because they were as they were."

- Thomas Gold -

"The good thing about science is that it’s true whether or not you believe in it."

- Neil deGrasse Tyson -

"The secret of business is to know something that nobody else knows. "

- Aristotle Onassis -

Our Partners and Collaborators

Nostrum BioDiscovery boasts leading bioinformatic technologies developed by researchers Modesto Orozco and Victor Guallar and their respective teams at the Institute for Research in Biomedicine (IRB) in Barcelona and the Barcelona Supercomputing Center - National Supercomputing Center (BSC -CNS), with support from the Bosch i Gimpera Foundation at the University of Barcelona and the Catalan Institute for Research and Advanced Studies (ICREA).

The quality of the research performed by Drs. Orozco and Guallar has been recognised through the award of an ERC Advanced Grant each—the most prestigious research distinction in the European Union. Furthermore, in 2007 and 2012 they received support from the Technology Transfer Programme run by the Botín Foundation, which provides funding and HR support to allow companies to get their early-stage products and biotech services into the market.




Contact US


Calle Jordi Girona 29, Edificio Nexus II Despacho D128 Barcelona, CP.08034 Spain

Can we help you? Phone: (+34)932 808 295


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