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Computational Biology: discovering and optimizing new products

The Bioinformatics and Molecular Modeling unit within the IQS Biochemistry Laboratory works on the development and application of computational biology, artificial intelligence, and simulation methods for the discovery and optimization of high added value products for application in various sectors of activity.

Biología computacional

The combined application of computational biology and artificial intelligence methods is essential nowadays for understanding the molecular mechanisms that regulate key processes in the cell life cycle. This knowledge makes it possible to produce concrete applications in areas such as biomedicine and biotechnology, in sectors such as the pharmaceutical, cosmetic, food, chemical, and environmental industries, as well as in other areas.

Recent advances in genomic sequencing are unleashing vast amounts of data on the genetic makeup of a multitude of organisms and microorganisms, providing the basis for understanding living systems as a whole from a molecular perspective.

In spite of this, genomic sequences “alone” do not provide us with all the information. Additional data on the function of genes, their regulation and interaction, the three-dimensional structure, the metabolism in which they participate, genetic alterations in diseases, and so on come from other areas such as transcriptomics, proteomics, and metabolomics. Bioinformatics plays an essential role in integrating these vast amounts of data into understandable information that can be used by researchers from different fields of expertise and exploited in multiple economic sectors.

At the IQS Biochemistry Laboratory, a multidisciplinary laboratory led by the Biological and Biotechnological Chemistry Group (GQBB), the Bioinformatics and Molecular Modeling unit coordinated by Dr Xevi Biarnés works on the development and application of computational biology and simulation methods based on artificial intelligence systems, data science, and high-performance calculations to assist on projects to discover new enzymes, design and optimize new biocatalystsredesign bioactive molecules, and more.

In addition, the Biochemistry Laboratory is capable of producing and experimentally testing these designs, thus being able to offer final products that are suitable for industry needs.

Discovery, design, and optimization

The possibilities for action and collaboration offered by this group are very broad, encompassing different areas of experience where it can assist in the discovery, design, and optimization of new products.

Some examples of the services the group offers include:

  • Discovery of new genes and active moleculesby screening genomic and functional databases, as well as virtual screening of compound libraries.
  • Enzyme design and optimization using the BINDSCAN algorithm developed by the GQBB group. This tool makes it possible to optimize the sequence of a starting biocatalyst in order to improve its performance and reaction efficiency on substrates that are not necessarily natural.
  • Design and optimization of proteins and antibodies using artificial intelligence algorithms, such as AlphaFold, and computer simulation, which facilitates predicting the three-dimensional structure of proteins and their behaviour in different environments. The GQBB group has the capacity and knowledge to use these algorithms and apply them in studies on reactivity, stability, interaction, and association with other macromolecules.
  • Development ofbioinformatics applications for process automation and mass data analysis. The group’s experience enables them to implement workflows adapted to the needs and resources of end users, improving efficiency in the routine analysis of data.
  • Validation of computational designsthrough laboratory tests. The Biochemistry Laboratory has extensive facilities equipped with state-of-the-art instruments, not to mention its highly-experienced researchers who conduct experimental validations and proof of concept demonstrations for the designed products.




Antoni Planas Sauter, PhD

Head of GQBB Group - Professor - Fellow of the Royal Academy of Sciences and Arts of Barcelona



Grup de Química Biològica i Biotecnològica

School of Engineering

Biological and Biotechnological Chemistry

Its activity focuses on the identification and molecular analysis of proteins and enzymes as therapeutic targets, together with the design and application of enzymes in biocatalysis and biotechnology with microorganisms.