Design, modelling
and AI

Nanotechnology and drug delivery


and escaling

NBD | NOSTRUM BIODISCOVERY S.L. is a spin-off the Barcelona Supercomputing Center (BSC) and the Institute for Research in Biomedicine (IRB), devoted to the development and exploitation of state of the art, computational biochemistry and simulation tools for the design of next-generation therapies and biotechnology products.

In particular, we have developed strong (international-level) expertise in early stage Drug Discovery and Enzyme/Protein Engineering (including in-silico Direct Evolution and Antibody Design/Optimization), PROTAC, PPI, Molecular Glues, RNA-small molecules, Aptamers.

We provide customer-tailored solutions based on our state-of-the-art proprietary and top-of-the-line 3rd parties software, combined with the latest development on AI.

We use best in-class Molecular Modelling for data augmentation and fine-tuning of dedicated machine-learning algorithms; as an example, to reinforce the discriminating neural network in a generative model (both for proteins and small molecules).

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NBD expertise resides in the application of computational chemistry tools aimed at accelerating, streamlining and optimizing the design of small biomolecules.

To this aim we created the NBD Suite, a comprehensive software solution for biomolecule design encompassing molecular modeling in Drug Discovery, Enzyme Engineering, and Nucleic Acids with Bioinformatics and Artificial Intelligence packages. At its heart is PELE, an in-house Monte Carlo algorithm that can explore a wide range of the conformational space of biological systems within a few hours. It is suitable for determining the binding mode of small molecules at a protein binding site, taking into account the flexibility of the surrounding side chains. This platform can be combined with other computational techniques, such as molecular dynamics simulations, to obtain a time-resolved picture of macromolecules that explicitly describes their accessible conformational space and the coupling of their dynamics with the potential ligand(s) and solvent.


NBD has established, from the beginning of its operations, a co-development strategy to bring new assets to the market addressing unmet medical needs. These include, but are not limited to, the following therapeutic areas:

  • Ischemia
  • Oncology
  • Aging
  • Schizofrenia
  • Parkinson
  • Rare diseases