The field of bioinformatics has increasingly captured our attention in recent years, not only due to its vast practical applications, but also because of the way it is shaping the future of scientific research. One key research area within the field of bioinformatics is structural bioinformatics, concerning the prediction and analysis of three-dimensional structures of biological macromolecules. The use of computational approaches to visualise protein conformation and analyse protein function has made structural bioinformatics a fascinating yet critical domain.

Arguably one of the biggest achievements the field has seen so far, is the development of AlphaFold2 – the AI-based prediction tool designed by Demis Hassabis and John Jumper – in solving the longstanding problem of protein structure prediction. The project, which was awarded the 2024 Nobel Prize in Chemistry, holds great potential for advancing drug discovery and providing insights into the underlying molecular mechanisms of disease.

Reflecting on the remarkable advances in this research area, FEBS Open Bio dedicates its February issue to ‘Structural Bioinformatics’. Guest edited by Cláudio M. Soares and Diana Lousa (ITQB, NOVA University Lisbon), the issue begins with an introductory editorial that briefly summarises the latest research in the field.  

Following this, five thematic articles each focus on different aspects of structural bioinformatics:

1. Paiardini et al. examine the impact of AlphaFold and similar AI-based tools in the field of structural bioinformatics, including the development of new software and pipelines that integrate AlphaFold’s predictions with conventional protocols.
2. In their review, Lins et al. explore the various computational techniques used in the design of antibody mimetics for therapeutic intervention, including the advent of machine and deep learning.
3. Yu et al. focus on the advances in computational techniques used in the synthesis and optimization of nanobodies, emphasising their advantages over traditional antibodies in therapeutics.  
4. Ventura et al. review the popularity of peptides as therapeutic agents and highlight the need for incorporating their structural information to accelerate their development.
5. Lastly, Lousa and colleagues discuss the contributions of molecular docking simulations in uncovering key details about viral fusion protein-receptor interactions which promote viral entry.

We invite you to read the full issue here.

[1] https://doi.org/10.1002/2211-5463.13968

[2] https://doi.org/10.1002/2211-5463.13902

[3] https://doi.org/10.1002/2211-5463.13855

[4] https://doi.org/10.1002/2211-5463.13850

[5] https://doi.org/10.1002/2211-5463.13847

[6] https://doi.org/10.1002/2211-5463.13908