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Enzymatic Synthesis and Recycling of Biobased Furanic Polymers

Funding Agency: MCIN/AEI/10.13039/501100011033 and by the European Union NextGenerationEU/PRTR

Beneficiary: Nostrum Biodiscovery

Funding for NBD: 102.442,00 €

Reference Number: PLEC2021-007690

Duration: January 2021 - October 2024

Executive Summary
The sustainability of plastic materials implies attaining a renewable origin and recyclable nature. Unfortunately, both conditions are far from being fulfilled by the current industry. In the polyester sector, PET, one of the most common plastics, has a petrochemical origin. Happily, PEF is emerging as a biobased alternative to PET. Moreover, enzymatic biocatalysis can contribute to the industrial and environmental feasibility of bioplastics with next generation technologies for the synthesis and recycling of both building blocks and polymers.
Some of the most relevant enzymes are not optimally suited to oxidize or hydrolyze plastic compounds (since they naturally evolved to act on their natural counterparts). Therefore, protein engineering is mandatory to optimize them in terms of substrate specificity and operational conditions. In this process, rational engineering will be possible when supported by extensive computational simulations of the access, accommodation and reaction of target substrates at the active site of the selected enzymes. For these studies, advanced software simulating substrate binding by the enzymes and their engineered variants needs to be used. This will be combined with datasets of relevant enzymes and predictive models by regression simulation and machine learning.
FURENPOL combines the relevant actors to fulfil the main studies mentioned above in an interdisciplinary consortium including Research and Industrial representatives for both the Biotechnology and Plastic (synthesis and recycling) sectors. The former includes the CSIC coordinator (group of Biotechnology for Lignocellulosic Biomass at CIB) with large background in industrial enzymes, the Barcelona Supercomputing Center (group of Electronic and Atomic Protein Modeling) providing its supercomputational facilities, and the UAB (department of Chemical, Biological & Environmental Engineering, and Pilot-Plant) optimizing enzyme production and target reactions, together with the company Nostrum Biodiscovery (NBD) that will provide its experience in protein tailoring, required for successful application in the plastic sector and biotechnology valorization. Then, evaluation of the above applications for the enzymatic synthesis and recycling of plastic building blocks and polymers will be performed by the Technological Institute of Plastics AIMPLAS (Chemical Technology and other departments) acting as a link with the companies UNEMSA (interested in furanic plastic adhesives), ACTECO (a plastic-recycling company) and the above mentioned NBD.


Funding Agency: European Commission, Horizon 2020 Framework Programme

Funding for NBD: 201.250,00

Reference Number: 825903

Link: http://www.eucanshare.eu/

Duration: December 2019 - December 2023

euCanSHare is a joint EU-Canada project to establish a cross-border data sharing and multi-cohort cardiovascular research platform. Specifically, the project will integrate data infrastructures, IT solutions and data sources from EU, Canada and other countries into a web-based data access system with functionalities for increased efficiency in cardiovascular data-driven research. euCanSHare integrates more than 35 Canadian and European cohorts making up over 1 million records and actively seeks to expand to other regions.
The main activities advanced by NBD are to explore possible relationships between genotype (genetic change), protein mutations and their corresponding cardiovascular disease phenotypes. Using the European and Canadian cohorts data we are finding proteins statistically linked to the onset of CVD and matching them to their structures in the PDB (Protein Data Bank). The identified structures are being studied at the moment as well as a range of personalized variants following hints derived from the genomics studies in the euCanSHare virtual platform. A series of simulations (using HPC resources) are ongoing to explore the flexibility and molecular recognition of the proteins in different settings (wild type, pathological, genomic variants related to population sub- groups, etc). The results from the simulated structures will then be used for in silico virtual screening campaigns in search of new chemical entities.
Our study is particularly focused on the MAPKinases signalosome, but the principles used could be used by others to find other interesting targets through the euCanSHare platform.


Funding Agency: Centro para el Desarrollo Tecnológico Industrial (CDTi)

Funding for NBD: 716.282,40

Reference Number: MIG-20211028


Duration: October 2020 - December 2024

OLIGOFASTX: Comprehensive platform for the sustainable development of oligonucleotide-based therapies
The OLIGOFASTX project pursues, as a general objective, to create a comprehensive platform for the development of new targeted therapies based on oligonucleotides for the treatment of rare diseases without medical response. Two of the greatest challenges facing these therapies lie in the low stability of these molecules in the blood, compared to other pharmaceutical compounds, and the development of new strategies for the synthesis of oligonucleotides that are more respectful of the environment. From NBD, a reference company in the development of in silico methods for the characterization of therapeutic compounds, the modeling of the impact of chemical modifications on the stability and activity of therapeutic oligonucleotides is proposed, thus reducing the number of molecules to be synthesized with the consequent cost reduction. On the other hand, NBD will fine-tune innovative strategies for the synthesis of naked and modified oligonucleotides using molecular modeling techniques for biocatalytic reactions, improving the processes for the synthesis and purification of oligonucleotides currently available.


Funding Agency: Centro para el Desarrollo Tecnológico Industrial (CDTi)

Funding for NBD: 468.169,60

Reference Number: MIG-20211034


Duration: September 2020 - December 2024

Research of a new vaccine for human respiratory disease (VSRVAC)
The general objective of the project is to investigate a new vaccine based on mRNA transported in nanoparticles against RSV, which is capable of inducing dominant, effective and long-term memory cell responses against the virus.
NBD, a reference company in the in-silico design of biomolecules, will participate in the molecular research, engineering and optimization of the immunogenic potential of the encoded protein. This will require the investigation and implementation of bioinformatic tools and/or computational models aimed at describing the processes that activate and modulate the immune response against the vaccine. NBD will adapt the methodologies developed into software modules capable of being integrated into the NBD computing platform, thus transforming into new business solutions.


Funding Agency: European Commission, Horizon Europe Framework Programme

Beneficiary: Nostrum Biodiscovery S.L.

Funding for NBD: 148.000

Reference Number: 101093290

Link: https://bioexcel.eu/

Duration: January 2020 - December 2026

BioExcel is the leading European Centre of Excellence for Computational Biomolecular Research. Established in 2015, the centre has grown into a major research and innovation hub for scientific computing. BioExcel develops some of the most popular applications for modelling and simulations of biomolecular systems. A broad range of additional pre-/post-processing tools are integrated with the core applications within user-friendly workflows and container solutions. The software stack comes with great performance and scalability capabilities for extreme-scale utilization of the worlds largest high-performance computing (HPC) and high-throughput computing (HTC) compute resources. BioExcel has developed an extensive training program to address competence gaps in extreme-scale scientific computing for beginners, advanced users and HPC/HTC system maintainers. The centre maintains an extensive and growing network of industrial researchers in the pharmaceutical, chemical and food industries, and offers tailored products and consultancy services, while code development is done in close collaborations with hardware and software vendors to ensure compatibility and support for cutting-edge features. BioExcel works closely with various governmental, non-profit, educational and policy projects and initiatives.
Nostrum is involved in different areas of BioExcel-3 with special focused in the users support and engage.

MDDB: Molecular Dynamics Data Bank. The European Repository for Biosimulation Data

Funding Agency: European Commission, Horizon Europe Framework Programme


Funding for NBD: 229.000

Reference Number: 101094651

Link: https://mddbr.eu/


Duration: March 2023 - February 2026

After decades of development and a Nobel prize, Molecular Dynamics (MD) has reached maturity. It is no longer an exotic technique used by a small group of theoreticians but rather a method extensively used by a very large community of users. Millions of supercomputer hours are devoted to collecting trajectories, thus producing a deluge of simulation data that the community is unable to handle. A poor tradition of data sharing and the lack of appropriate infrastructures to do so lead to the loss of data after limited analysis that most likely revealed only a small fraction of the information contained. Sparse initiatives to build trajectory repositories have encountered difficulties related to: i) the lack of trust of the community in the reliability of the data deposited; ii) the lack of interoperable standards and simulation ontologies; iii) uncertainties regarding the database technology required; v) difficulties of the users to interact in an open manner with the data; and vi) disconnection of the MD-field with neighboring communities. The MDDB projects intends to design a European-scale repository of MD simulation (and associated analysis tools), which will: i) optimize computational resources; ii) favor the analysis (and meta-analysis) of trajectories for many different perspectives and fields; iii) guarantee a fast and efficient interchange of information between groups; and iv) facilitate the integration of the MD simulation field into neighboring communities. The overall result will be a more efficient use of MD and the integration of the MD field into mainstream biology and chemistry research.

NC-p38i - Novel drug candidates to ameliorate cardiac injury induced by ischemia-reperfusion and by anthracycline chemotherapy

Funding Agency: Instituto de Salud Carlos III


Funding for NBD: 73.382,65

Reference Number: SPLEC2200C009227XV0


Duration: July 2022 - December 2024

NC-p38i aims at delivering new compounds to ameliorate cardiac injury induced by ischemia-reperfusion and to protect cancer patients against the cardiotoxicity induced by chemotherapy, through a common mechanism.
Cardiovascular diseases are the leading cause of death globally and entail one of the major economic challenges of public healthcare worldwide. Among them, ischemic heart disease is the most prevalent cardiovascular disorder and the most common cause of debilitating disease and death for population over 65 years old in western cultures. The incidence rate on this particular disease increases significantly with age, and current therapies do not efficiently manage and reduce the damage associated to this condition. In this context, NC-p38i intends to explore the therapeutic potential of inhibiting specific functions of p38α in cardiomyocytes, which can lead to a variety of cardiovascular diseases, such as heart failure.
Cardiac muscle cell death is a common feature of both ischemia-reperfusion injury and chemotherapy-associated cardiotoxicity. These pathologies involve both oxidative stress processes and a specific mechanism of p38α activation that implies autophosphorylation. This alternative p38α activation pathway occurs mainly in cardiomyocytes, and inhibitors of p38α have been reported to reduce cardiomyocyte death both in vitro and in vivo. Despite the therapeutic potential associated with p38α inhibition, none of the developed inhibitors has progressed beyond phase II clinical trials due to low efficacy and undesirable effects. Most of the compounds that failed in clinical trials are ATP competitors, which kill the kinase activate, and targeting the alternative activation mechanism of p38α for therapeutic purposes has barely been explored.
Our previous work in this field allowed us to identify in silico and validate in biochemical assays several hits specifically targeting this alternative mechanism of p38α activation with high selectivity and good potency. Preliminary results using rat and human cardiomyocytes in culture suggest that these compounds reduce cell death induced by simulated ischemia-reperfusion, and may display a cardioprotective role on doxorubicin-induced toxicity. However, these compounds showed some undesired toxicity in vivo. To address this issue, several new compounds were designed in silico and synthesized including modifications that maintain the ability to inhibit p38α autophosphorylation but did not show side-effects in animals. In consequence, the present project intends to progress and finish the lead optimization phase. We will focus on the in vivo characterization of this new series of compounds that have the desired biochemical activity and display reduce toxicity in animals, using ex-vivo and in vivo models of cardiac diseases, including aged animals. In addition, further analogues will be designed, synthesized and tested to improve the potency and drug-like properties of the compounds. We aim at advancing the derisking of these new compounds having in mind its transfer to market, thus answering both unmet medical needs: ischemia-reperfusion injury and chemotherapy-induced cardiotoxicity.


TClock4AD: Targeting Circadian Clock Dysfunction in Alzheimer’s Disease

Funding Agency: European Commission, Horizon Europe Framework Programme

Beneficiary: Nostrum Biodiscovery S.L.

Funding for NBD: 251.971,2

Reference Number: 101072895

Link: https://site.unibo.it/tclock4ad/en


Duration: March 2023 - September 2026

Recent Nobel Prize-winning discoveries on circadian clock (CC) have laid the foundation for ground-breaking approaches to treat many diseases, including Alzheimer’s disease (AD). AD is a current public health priority. Amplifying the demographic burden of the rising numbers of patients is the low success rate of AD therapies. Given that CC genes regulating memory, sleep, and neurodegeneration have altered expression profiles in AD, CC has recently emerged as a viable therapeutic target for new effective drugs. However, how to develop them remains a fundamental challenge. The “Targeting Circadian Clock Dysfunction in Alzheimer’s Disease” Doctoral Network (TClock4AD) is proposed to create a new generation of researchers able to face such challenge by harnessing neurobiology, medicinal chemistry, pharmaceutical nanotechnology, neuroimmunology, big data, bioinformatics, and entrepreneurship. TClock4AD will exploit unique expertise and advanced technologies at 10 leading universities, 3 research centers, a hospital, 10 non-academic institutions including SMEs, a large pharma company, a Health industry association, and a patient organization across EU, UK, Israel, USA and China. TClock4AD will deliver double degrees to 15 doctoral candidates, with triple-i knowledge/skills, broad vision and a business-oriented mindset. Their research activities will be structured around 5 scientific themes to: (1) develop novel artificial intelligence-, proteolysis targeting chimeras- and multitarget-based strategies for new CC drug candidates (2) develop novel drug delivery nanotechnologies, which take into consideration CC (3) investigate innovative in vitro (stem-cells, 3D cultures) & in vivo (Drosophila), as well as organ-on-chip techniques, for preclinical validation of CC drugs (4) get insight into the molecular mechanisms underlying CC in AD and associated drug response in mice and C. elegans models (5) develop innovative biotech business model and exploitation strategies.


Funding Agency: MCIN/AEI/10.13039/501100011033 and by the European Union NextGenerationEU/PRTR

Beneficiary: Nostrum Biodiscovery S.L.,

Partners: Barcelona Supercomputing Center & Almirall

Nostrum Biodiscovery, Almirall and the Barcelona Supercomputing Center announced a new agreement. This collaboration, called ARTIBAND, will span a period of three years and aims to explore approaches based on generative artificial intelligence (AI) and machine learning to design new modulators of protein-protein interactions that will be the basis of New therapies for dermatological diseases. The project has received funding from the Ministry of Science and Innovation within the Recovery, Transformation and Resilience Plan funded by the EU.


Funding Agency: Centro para el Desarrollo Tecnológico Industrial (CDTi), Ministerio de Ciencia, Innovación y Universidades, Plan de Recuperación, Transformación y Resiliencia and by the European Union NextGenerationEU/PRTR

Beneficiary: Nostrum Biodiscovery. S.L.

Partners: CSIC & IRB

At its core, XNA-hub serves as a centralized hub for researchers, scientists, and enthusiasts interested in XNA. It offers a comprehensive database that houses a vast collection of XNA-related information, including sequences, structures, experimental data, and literature references. This wealth of data is meticulously curated and regularly updated to ensure its accuracy and relevance.

One of the key features of XNA-hub is its molecular modeling platform. This powerful tool allows researchers to simulate and visualize XNA structures, predict their properties, and perform virtual experiments. By providing a user-friendly interface and access to state-of-the-art modeling algorithms, XNA-hub empowers scientists to explore the potential of XNA and design novel molecules with specific functions.

The platform also fosters collaboration and knowledge sharing within the XNA research community. Users can connect with fellow researchers, exchange ideas, and collaborate on projects through integrated communication channels. This collaborative environment promotes interdisciplinary research and facilitates the discovery of new applications for XNA.

XNA-hub is committed to promoting open science and accessibility. The platform is designed to be accessible to researchers worldwide, regardless of their geographical location or institutional affiliations. By democratizing access to XNA-related data and tools, XNA-hub aims to foster inclusivity and accelerate scientific progress in the field.

In summary, XNA-hub is an ambitious project that aims to streamline XNA research by providing a comprehensive database and molecular modeling platform. By centralizing information, facilitating collaboration, and promoting accessibility, XNA-hub strives to catalyze advancements in XNA technology and unlock its full potential for the benefit of biotechnology and medicine.




Funding Agency: Ministry of Science

Beneficiary: Chiara Pallara

Funding for NBD: 83.160,00

Reference Number: PTQ2019-010664

Partners: Nostrum Biodiscovery S.L.

Duration: October 2020 - October 2023

Development of a computational methodology to dynamically grow fragments in the presence of their target macromolecule
Drug discovery units are adopting fragment-based design (FBDD) as alternative technologies to high throughput screening (HTS). Experimental techniques are very expensive, so to develop new reliable theoretical methods will be essential to grow the different chemical groups R that decorate the initial fragment. In particular, being able to carry out massive in silico screening of R groups, in an automatic way, on a fragment whose binding mode is known would allow to advance FBDD techniques significantly.
This project is related to a new functionality of the NBD simulation platform, named FragPELE. It is intended that a fragment bound within its receptor grows through one or more vectors (R-groups) dynamically, that is, using the large sampling capacity of the original PELE code. Apart from typical small molecules this project will improve and optimize the current version by defining libraries of R groups for different problems such as growing peptides on their target proteins.
Currently, there are no affordable and computationally efficient technologies to sift through R group libraries dynamically. FragPELE will be an important and synergistic addition to several functionalities that NBD is already developing.

Targeting RNA

Funding Agency: Ministry of Science

Beneficiary: Javier Iglesias

Funding for NBD: 110.040,00

Reference Number: PTQ2020-011291

Partners: Nostrum Biodiscovery S.L.

Duration: October 2021 - October 2024

Development of a computational methodology for the identification and optimization of RNA-directed ligands
The traditional paradigm for drug design has had countless successes and has populated our pharmacopoeia with many of its star products. However, there is a consensus on its exhaustion, since it is increasingly expensive, slow and complex to obtain new drugs that show a therapeutic profile linked to protein binding. Thus, the mainstream in the pharmaceutical industry is exploring disruptive approaches that escape the traditional paradigm of target protein inhibition/antagonism. This is the case of biological therapies based on the use of aptamers or antibodies and those that attack the RNA before it gives rise to the pathological protein. In this way, it is expected to be able to act on proteins that are not apt to be activated with sufficient affinity by small ligands (ie traditionally considered undruggable) and at the same time act surgically on certain cellular processes, saving the collateral effects derived from the inevitable promiscuity of small molecules by proteins with similar cavities.
The therapeutic profile of RNA can be exploited through various strategies, although all of them have in common their use of nucleic acids as drugs, having to face the limitations that these molecules present due to their poor ADMET properties, including problems of distribution and metabolic stability, off effects -target, and toxicity due to immunostimulation. Although many technologies are being developed that try to solve these limitations, such as encapsulation and conjugation in nanoparticles (lipid or polymer), there is still no general solution that allows the extensive use of nucleic acid-based therapies. On the other hand, the discovery by Merck and Roche that small molecules can recognize specific RNAs, overriding their biological function, opens the door to using small molecules to attack pathological RNA, obviating the ADMET problems of nucleic acids mentioned above.
Unfortunately, the current libraries of small compounds specific for RNAs are still small, with very little diversity, and the screening procedure presents numerous problems linked to the presence of false positives. Therefore, it is necessary to develop new methodologies that complement the existing ones. We propose here to develop a new strategy based on the adaptation of structure-based drug design techniques developed for proteins to obtain RNA ligands. Our goal is to develop an integrated simulation platform that allows us to cover the entire rational design process, from the virtual screening of ligands, to their subsequent refinement. What is proposed here is an absolutely disruptive project that can bring rational design to the field of RNA ligands. If completed successfully, it would place Nostrum Biodiscovery in a leading position worldwide in an emerging field for the generation of new drugs.

Development of a tool for active site identification and rational design of protein- and RNA-targeted drugs.

Funding Agency: Ministry of Science

Beneficiary: Aristarc Suriñach

Funding for NBD: 71.998,8

Reference Number: DIN2021-011999

Partners: Nostrum Biodiscovery S.L.

Duration: October 2022 - October 2026

In recent years, the number of proteins with pharmacological possibilities has been increasing and not all of these proteins can be used as therapeutic targets in a trivial way. For many of them, their mechanism of function and the binding site of possible inhibitors are unknown. Another emerging therapeutic strategy for the treatment of diseases is based on the use of RNA as a target for small molecules or fragments in order to nullify their biological function and thus avoid triggering the disease, as has been demonstrated by Merck and Roche. The use of RNA as a therapeutic target has the advantage that it will significantly increase the number of processes and proteins that can be regulated by the action of drugs and in a more selective manner.
In order to find new drugs, the fragment-based design (FBDD) approach has been gaining traction in the pharmaceutical and biotechnology industry. This approach is based on the idea of starting to generate a potent molecule from small chemical fragments identified from a high-throughput screening of a fragment library. Starting from fragments instead of compounds has the advantage of being able to explore a larger chemical space in a less complex way and, at the same time, gives greater versatility when designing new compounds. In silico tools are increasingly used in all areas of drug discovery. In particular, molecular dynamics simulations are a good method to study recognition mechanisms and interactions between drugs and proteins or RNA. proteins or RNA.
Taking advantage of NOSTRUM BIODISCOVERY’s knowledge and experience in the molecular modeling of proteins and nucleic acids, this project aims to continue the development and validation of a tool for the prediction and characterization of active sites in proteins and RNA. RNA. In addition, it can also be used during the drug optimization process to find the drugs with the best pharmacological potential, starting from small pharmacological possibilities, starting from small molecules and fragments. This tool uses molecular dynamics simulations by applying protocols based on Hamiltonian protocols based on Hamiltonian Replica Exchange together with machine learning methods for trajectory analysis. The availability of this tool and its its integration in the company’s platform, NBD-Suite, will be a clear competitive advantage for NOSTRUM BIODISCOVERY, which will have a new and innovative methodology to to accelerate the process of drug discovery and design for all types of therapeutic targets. therapeutic targets.



Funding Agency: Ministry of Science

Beneficiary: Joan Coines

Funding for NBD: 82.530,00

Reference Number: PTQ2020-011290

Duration: October 2021 - March 2023

Development of PluriZymes for the sustainable degradation of lignocellulosic biomass
In the face of the current climate emergency, Europe is moving towards an economic model that will stand out for reducing the consumption of fossil resources. One of the key points to be developed is obtaining advanced biofuels through the use of enzymes. In fact, the enzymatic degradation of lignocellulosic biomass (or woody biomass) is a clearly more sustainable process than current methodologies, such as thermochemical processes. Since this biomass is the most abundant raw material to produce biofuels and is made up of lignin, cellulose and hemicellulose, glucosidases have been the main candidates for its degradation. Even so, the use of these enzymes is still far from being optimal at an industrial level. The recent discovery of the Lytic Polysaccharide Monooxygenases (LPMOs) class of enzymes has aroused enormous interest, since they are not only capable of degrading woody biomass through oxidative reactions, but also produce a synergistic effect on the hydrolytic activity of glycosidases.. However, there is still room for improvement of enzymatic processes. One of the most attractive strategies for this task is protein engineering, which is based on making point mutations in the protein’s amino acid sequence. Both experimental and computational techniques can be used to guide the process, the latter being the least expensive. Very recently, a new and powerful strategy has been developed, the PluriZymes design. These are enzymes in which a new active center has been computationally designed, in such a way that two (or more) active centers can coexist per enzyme unit or introduce others with complementary activities. This technique opens up a wide range of possibilities for the use of enzymes in industry.
In this present proposal, it is desired to design a PluriZyme LPMO. It is intended to develop a PluriZyme that contains the active center with the presence of copper typical of LPMO, and introduce the catalytic amino acids of glucosidases in another region of the enzyme. This would allow using the synergy between the two types of enzymatic catalysis, but using only one enzyme, greatly increasing the efficiency of the process.

Development of a lead for a novel pharmacological mechanism based on the inhibition of p38 MAP kinase alpha autophosphorylation.

Funding Agency: Ministry of Science

Beneficiary: Lucía Díaz Bueno

Funding for NBD: 91.140

Reference Number: PTQ2018-009991

Partners: Nostrum Biodiscovery S.L.

Duration: November 2019 - March 2023

The end result of this 3-year effort will be the discovery of one or more leads with improved activity in inhibiting p38 MAP kinase alpha autophosphorylation and with optimal physicochemical properties for oral administration. This lead will be protected by one or more patents derived from the existing one. The project will be clearly novel and innovative, as there is currently no therapy that exploits this mechanism of action. Its potential is tremendous, as it is a mechanism with multiple clinical applications, from cancer to cardiovascular.


Funding Agency: Ministry of Science

Beneficiary: SuwipaSaenoon

Funding for NBD: 69.352,50

Reference Number: PTQ-17-09103

Partners: N/A

In silico estimation of absolute free energy changes associated with the binding of a drug to its receptor


Funding Agency: Centro para el Desarrollo Tecnológico Industrial (CDTi)

Funding for NBD: 160.064,35

Reference Number: EXP 00103741 / CIIP-20172018

Partners: Polygene AG, University Zürich, TargetExKft

New genomic switches have been developed for allowing to turn on/off multiple (trans)genes independently of each other in vivo.
Cellular and animal models of human disease are fundamental for the exploration and characterization of disease pathophysiology, target identification, and in the in vivo evaluation of novel therapeutic agents and treatments. Animal models, mimicking multi factor based disease such as cancer, are of value to increase the chances that clinical trials will be successful and drugs will enter the market at lower costs, in a shorter time.
NBD has participated in the consortium to collaborate in the theoretical and rational design of the switch systems, through the application of computational predictions to guide the design and provide reduced lists of mutational variants that will be the candidates to be synthesized experimentally.
For the design and theoretical optimization of switch systems, there are currently no tools on the market and they will be developed in this project.
Therefore, NBD has focused on the following specific objectives:

  • Three-dimensional modeling of different switch systems;
  • Development of a computational protein optimization technology within a switch system context. The technology to be developed has the temporary name of SMA (System Mutational Analysis);
  • Automationof SMA technology;
  • Validationof SMA technology;
  • Design and theoretical evaluation of new switch systems.