Artificial intelligence catalyzes antimicrobial peptide design

[Artificial intelligence-based mining of antimicrobial peptides in the microbiome].

Innovative approaches to therapeutic target discovery amid the global challenge of antimicrobial resistance

Antimicrobial resistance is a constant threat to global public health, requiring innovative strategies for therapeutic target identification. Hence, this narrative review discusses the application of structural modeling and artificial intelligence in the functional prediction of proteins encoded by multidrug-resistant bacterial genomes. Tools such as AlphaFold and RoseTTAFold have enabled high-accuracy three-dimensional structure prediction, facilitating the annotation of hypothetical proteins and the identification of conserved domains and catalytic sites. These computational approaches bridge the gap between genomic data and biological function, accelerating drug discovery and guiding design of new antimicrobial bioactive compounds. Despite notable advances, several challenges have persisted regarding experimental validation and genomic variability, revealing an opportunity to integrate artificial intelligence-driven modeling with bioinformatics as a transformative method for better understanding resistance mechanisms and prioritizing novel therapeutic targets. This review highlights how artificial intelligence bridges bacterial genomics and antimicrobial drug discovery. Its relevance stems from the validation of computational approaches that transcend the constraints of conventional lab-based biology, allowing for the pinpoint identification of catalytic sites in resistant strains. By outlining the current landscape and validation hurdles, this study offers a strategic framework for the fast-tracked, cost-effective prioritization of therapeutic targets, making it a vital resource for tackling emerging pathogens. This review highlights how artificial intelligence bridges bacterial genomics and antimicrobial drug discovery. Its relevance stems from the validation of computational approaches that transcend the constraints of conventional lab-based biology, allowing for the pinpoint identification of catalytic sites in resistant strains. By outlining the current landscape and validation hurdles, this study offers a strategic framework for the fast-tracked, cost-effective prioritization of therapeutic targets, making it a vital resource for tackling emerging pathogens.

AI-driven discovery of multifunctional peptides: From sequence space to therapeutics.

This review systematically examines the key methodological innovations, including peptide representation learning, multi-modal fusion strategies, multi-label learning paradigms, and emerging predictive frameworks empowered by deep neural architectures and ProtLM-based embeddings, and summarizes the practical applications of these models in peptide database mining, functional mechanism interpretation, and mutation effect prediction.

Computational evolutionary approach to generate antimicrobial peptides

Machine learning for precision prediction of antimicrobial peptide activity and spectrum.

The accelerating global crisis of antibiotic resistance demands new therapeutic paradigms, and antimicrobial peptides (AMPs) have emerged as promising candidates owing to their broad activity and reduced propensity for resistance development. However, despite rapid progress in AMP discovery and generation, the accurate prediction of antimicrobial potency and activity spectrum remains a major bottleneck for clinical translation. In this Review, we examine how recent advances in machine learning are reshaping AMP research, driving a shift from large-scale discovery toward precision-guided prediction and design. We first summarize the molecular mechanisms underlying AMP function and critically assess existing AMP databases from the perspective of machine learning readiness, highlighting limitations in quantitative and spectrum-resolved annotations. We then review recent developments in peptide representation learning, describing how modern models encode sequence, structure, and dynamic features to capture antimicrobial activity. Building on this foundation, we discuss progress in de novo AMP design and emerging frameworks for quantitative minimum inhibitory concentration prediction and strain-specific spectrum profiling. Finally, we outline future directions for the field, emphasizing integrated generative-predictive pipelines, interpretable models, and closed-loop experimental validation as key enablers for the development of potent, selective, and clinically viable antimicrobial therapeutics.

Mining the code of life for new antibiotics.

Antimicrobial resistance (AMR) is outpacing antibiotic development, creating an urgent need for discovery strategies that are faster, broader, and more systematic. Here, we review the transition from classical "dirt mining" and phenotypic screening toward digital discovery approaches that treat chemical structures and biological sequences as searchable, engineerable substrates for antibiotic innovation. Modern extensions of conventional screening, including in situ cultivation, co-culture, and microfluidics, have broadened access to previously uncultured microbes. Computer-aided approaches spanning virtual screening, molecular networking, and deep learning have enabled identification of unconventional antibacterial scaffolds from ultra-large chemical libraries. Mining genomes, proteomes, and metagenomes has uncovered antimicrobial peptides, encrypted peptides, and biosynthetic gene clusters encoding novel small-molecule antibiotics. Generative AI now enables design of peptides and small molecules under multiobjective constraints, including potency, toxicity, stability, and resistance risk. Together, these advances point toward discovery platforms that improve novelty, hit rates, and long-term durability in the face of AMR.