Structural bioinformatics plays a crucial role in modern computational biology, driving breakthroughs in drug discovery, protein engineering, and understanding biomolecular interactions, as well as disease-causing modifications of these biomolecules. With the rapid development of Artificial Intelligence (AI)-based methods, enhanced molecular simulations, and integrative modeling approaches, this field is experiencing unprecedented progress.

This special issue aims to highlight cutting-edge research and novel applications in structural bioinformatics.

Structural bioinformatics is a broad field focused on applying computational approaches to proteins of biological and biomedical interest. It also addresses machine and deep learning methods dedicated to structural prediction, which have become essential for advancing protein structure and conformational modeling. New techniques for studying biomolecular interactions offer promising ways to better characterize protein-protein and protein-ligand interactions and understand their functional implications. Another important focus is computational drug design, which includes structure-based and AI-driven approaches for drug discovery and repurposing, as well as ligand docking, and molecular dynamics simulations. The field also includes integrative structural biology, combining experimental data and computational methods for multi-scale modeling of biomolecular systems. Finally, the development of structural databases, algorithms, and visualization tools remains central to supporting research in this field. This special issue aims to highlight the diverse yet interconnected and innovative aspects of structural bioinformatics.

We invite researchers to submit original research articles, reviews, and perspective papers that advance the field of structural bioinformatics.

The study of neuroactive amino acids, particularly in the context of substance use disorders (SUDs), is of paramount importance as we seek to understand the complex neurobiological mechanisms underpinning addiction. Both glutamate and GABA serve as pivotal neurotransmitters that mediate critical aspects of brain function, influencing addiction pathways and behaviours. Advancements in our understanding of amino acid signalling have illuminated novel insights into how neurotransmission alters brain metabolism in response to substance use, thereby affecting neurotoxicity and behavioural outcomes.

Historically, research has underscored the pivotal roles of glutamate and GABA in maintaining synaptic balance. Disruption in this balance is often observed in individuals struggling with SUDs. Recent findings suggest that dysregulation of glutamatergic signalling contributes to craving and relapse, while GABAergic mechanisms can either exacerbate or alleviate addictive behaviours. This duality presents both challenges and opportunities for developing therapeutic interventions, underscoring the need for ongoing research in this domain.

Our collective understanding has progressed significantly in recent years. For instance, advances in neuroimaging techniques have allowed researchers to visualise alterations in neurotransmitter systems in real-time, providing crucial data that correlate biochemical changes with behavioural manifestations of addiction. Furthermore, the identification of specific receptor subtypes and their differential roles in addiction has opened promising new avenues for pharmacological treatments. These strides represent a comprehensive understanding of the neurobiological landscapes that govern addiction, paving the way for targeted therapies aimed at modulating neurotransmission effectively.

However, to combat the global crisis of substance use disorders effectively, it is crucial to continue our exploration of the mechanisms behind amino acid signalling. Current strategies inadequately address the complexity of addiction, necessitating a paradigm shift towards more nuanced interventions. Understanding the interplay between neuroactive amino acids and neurotransmitter systems will aid in the development of novel addiction therapies that leverage this knowledge to prevent relapse and promote recovery.

As we look to the future, it is imperative to speculate on the potential advancements that additional research could yield. Enhanced understanding of neuroactive amino acids may lead to the emergence of new pharmacotherapies that specifically target glutamate and GABA receptors, offering innovative options for managing addiction. Furthermore, the integration of interdisciplinary approaches, combining neurobiology with behavioural sciences, may result in holistic treatment regimens that consider both the biochemical and psychosocial components of addiction.

This Collection supports and amplifies research related to SDG 3 (Good Health and Well-Being).