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3plex Web: An interactive platform for RNA:DNA triplex prediction and analysis. 3plex Web: RNA:DNA三联体预测和分析的互动平台。
IF 4.4 2区 生物学
Computational and structural biotechnology journal Pub Date : 2025-07-14 eCollection Date: 2025-01-01 DOI: 10.1016/j.csbj.2025.07.005
Marco Masera, Chiara Cicconetti, Francesca Ferrero, Salvatore Oliviero, Ivan Molineris
{"title":"3plex Web: An interactive platform for RNA:DNA triplex prediction and analysis.","authors":"Marco Masera, Chiara Cicconetti, Francesca Ferrero, Salvatore Oliviero, Ivan Molineris","doi":"10.1016/j.csbj.2025.07.005","DOIUrl":"https://doi.org/10.1016/j.csbj.2025.07.005","url":null,"abstract":"<p><p>Long non-coding RNAs (lncRNAs) exert their functions by cooperating with other molecules, including proteins and DNA. Triplexes, formed through the interaction between a single-stranded RNA (ssRNA) and a double-stranded DNA (dsDNA), have been consistently described as a mechanism that allows lncRNAs to target specific genomic sequences in vivo. Building on the computational tool 3plex, we developed 3plex Web, an accessible platform that enhances the prediction of RNA:DNA triplexes by integrating interactive visualization, statistical evaluation, and user-friendly downstream analysis workflows. 3plex Web implements new features such as input randomization for statistical assessments, interactive profile plotting for triplex stability, and customizable DNA Binding Domain (DBD) selection. This platform enables rapid analysis through PATO, substantially reducing processing times compared to previous methods, while offering Snakemake workflows to integrate gene expression data and explore lncRNA regulatory mechanisms.</p>","PeriodicalId":10715,"journal":{"name":"Computational and structural biotechnology journal","volume":"27 ","pages":"3110-3113"},"PeriodicalIF":4.4,"publicationDate":"2025-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12284569/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144697831","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
LC-QTOF-MSE with MS1-based precursor ion quantification and SiMD-assisted identification enhances human urine metabolite analysis. LC-QTOF-MSE与基于ms1的前体离子定量和simd辅助鉴定增强了人尿代谢物分析。
IF 4.4 2区 生物学
Computational and structural biotechnology journal Pub Date : 2025-07-10 eCollection Date: 2025-01-01 DOI: 10.1016/j.csbj.2025.07.009
Alongkorn Kurilung, Suphitcha Limjiasahapong, Kwanjeera Wanichthanarak, Weerawan Manokasemsan, Khwanta Kaewnarin, Kassaporn Duangkumpha, Siriphan Manocheewa, Rossarin Tansawat, Roongruedee Chaiteerakij, Intawat Nookaew, Yongyut Sirivatanauksorn, Sakda Khoomrung
{"title":"LC-QTOF-MS<sup>E</sup> with MS<sup>1</sup>-based precursor ion quantification and SiMD-assisted identification enhances human urine metabolite analysis.","authors":"Alongkorn Kurilung, Suphitcha Limjiasahapong, Kwanjeera Wanichthanarak, Weerawan Manokasemsan, Khwanta Kaewnarin, Kassaporn Duangkumpha, Siriphan Manocheewa, Rossarin Tansawat, Roongruedee Chaiteerakij, Intawat Nookaew, Yongyut Sirivatanauksorn, Sakda Khoomrung","doi":"10.1016/j.csbj.2025.07.009","DOIUrl":"https://doi.org/10.1016/j.csbj.2025.07.009","url":null,"abstract":"<p><p>This study presents the development and validation of a liquid chromatography-quadrupole-time-of-flight mass spectrometry method with data-independent acquisition (LC-QTOF-MS<sup>E</sup>) for targeted quantification, post-targeted screening, and untargeted metabolite profiling. Using MS<sup>1</sup>-based precursor ion quantification, the method demonstrated excellent analytical performance with linearity (<i>R</i>² > 0.99), accuracy (84 %-131 %), and precision (1 %-17 % relative standard deviation (RSD)). Although LC-QTOF‑MS<sup>E</sup> sensitivity is at least nine-fold lower than LC-triple quadrupole MS with multiple reaction monitoring, it remains adequate for quantifying urinary metabolites, particularly those that fragment poorly or yield low‑intensity product ions. For post‑targeted screening and untargeted profiling, an in‑house reference library (the Siriraj Metabolomics Data Warehouse, SiMD), comprising 174 curated metabolite standards, was integrated into the workflow to enhance metabolite identification confidence. The official website for SiMD can be accessed at https://si-simd.com/. To demonstrate the method's utility, 11 amino and organic acids were quantified in urine samples from 100 healthy individuals. Four compounds-L-methionine, L-histidine, L-tryptophan, and <i>trans</i>-ferulic acid-were significantly higher levels in females (<i>P</i> < 0.05), likely reflecting sex-specific physiological or dietary intake differences. Post‑targeted screening identified 29 additional metabolites and assigned them to level 1 (<i>m</i>/<i>z</i>, RT, isotope pattern, and MS/MS spectra matched to reference standards) based on the Metabolomics Standards Initiative guidelines. Untargeted retrospective profiling revealed level 1 seven metabolites, including ribitol, creatine, glucuronic acid, <i>trans</i>-ferulic acid, succinic acid, dimethylglycine, and 3-hydroxyphenylacetic acid related to sex variation (VIP > 1.5). In summary, the LC-QTOF-MS<sup>E</sup> method coupled with SiMD provides a robust and comprehensive workflow for metabolomics analysis. It enables reliable target quantification and enhances confidence in metabolite identification while also reducing sample and instrumental demands. These features make it particularly well-suited for clinical metabolomics studies.</p>","PeriodicalId":10715,"journal":{"name":"Computational and structural biotechnology journal","volume":"27 ","pages":"3079-3089"},"PeriodicalIF":4.4,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12284563/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144697832","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Structural insights into Beclin 1 interactions with it's regulators for autophagy modulation. Beclin 1与自噬调节因子相互作用的结构分析。
IF 4.4 2区 生物学
Computational and structural biotechnology journal Pub Date : 2025-07-07 eCollection Date: 2025-01-01 DOI: 10.1016/j.csbj.2025.06.044
Debapriyo Sarmadhikari, Shailendra Asthana
{"title":"Structural insights into Beclin 1 interactions with it's regulators for autophagy modulation.","authors":"Debapriyo Sarmadhikari, Shailendra Asthana","doi":"10.1016/j.csbj.2025.06.044","DOIUrl":"10.1016/j.csbj.2025.06.044","url":null,"abstract":"<p><p>The molecular recognition process between proteins is the foundation of complex biological functions, driven by residue-level interactions between regulatory and functional domains. Therefore, change in network is the root cause of normal physiology to pathophysiology. Since the network can only be traced through structural data, such insights are essential. However, identifying the critical structural and conformational determinants facilitating signalling cascades remains a major challenge for protein-protein interactions (PPIs) based therapeutic interventions. This challenge is further compounded by the absence of structural data, which makes deciphering the intricate web of PPIs even more difficult. Structural insights are paramount, as PPIs are inherently flexible, exploring a dynamic conformational space characterized by low-energy states interconnected by high-energy transition paths. Autophagy is a cellular process heavily reliant on PPIs, and researchers from academia and industry are targeting them for therapeutic intervention due to their beneficial role in the modulation of multiple diseases, including cancer, neurodegenerative and metabolic diseases. In autophagy pathway, Beclin 1 is a pivotal protein in the signalling cascade. However, targeting Beclin 1 for therapeutic purposes and understanding its role in the signalling cascades remain challenging, primarily due to the lack of structural insights into the mechanisms governing its interactions with its regulatory partners. To overcome these challenges, we integrate AlphaFold predicted models with experimentally resolved PDB structures to construct a comprehensive, domain wise and residue level map of Beclin 1 interactome capturing both structured and unstructured regions, identifying critical interaction interfaces, and uncovering pivotal determinants for Beclin 1 specific therapeutic interventions.</p>","PeriodicalId":10715,"journal":{"name":"Computational and structural biotechnology journal","volume":"27 ","pages":"3005-3035"},"PeriodicalIF":4.4,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12275485/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144674058","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A single HIIT session does not alter blood sphingolipid levels in healthy young adults: The SphingoHIIT randomized controlled trial. 单次HIIT不会改变健康年轻人的血液鞘脂水平:SphingoHIIT随机对照试验
IF 4.4 2区 生物学
Computational and structural biotechnology journal Pub Date : 2025-07-06 eCollection Date: 2025-01-01 DOI: 10.1016/j.csbj.2025.07.004
Thomas Angst, Nadia Weber, Seraina Fischer, Joëlle Lehmann, Denis Infanger, Tony Teav, Fabian Schwendinger, Lukas Streese, Timo Hinrichs, Ilaria Croci, Christian Schmied, Hector Gallart-Ayala, Christoph Höchsmann, Karsten Koehler, Henner Hanssen, Arno Schmidt-Trucksäss, Julijana Ivanisevic, Justin Carrard
{"title":"A single HIIT session does not alter blood sphingolipid levels in healthy young adults: The SphingoHIIT randomized controlled trial.","authors":"Thomas Angst, Nadia Weber, Seraina Fischer, Joëlle Lehmann, Denis Infanger, Tony Teav, Fabian Schwendinger, Lukas Streese, Timo Hinrichs, Ilaria Croci, Christian Schmied, Hector Gallart-Ayala, Christoph Höchsmann, Karsten Koehler, Henner Hanssen, Arno Schmidt-Trucksäss, Julijana Ivanisevic, Justin Carrard","doi":"10.1016/j.csbj.2025.07.004","DOIUrl":"10.1016/j.csbj.2025.07.004","url":null,"abstract":"<p><strong>Introduction: </strong>Sphingolipids and ceramides have been identified as critical drivers of cardiometabolic diseases. Ceramide-based scores were developed, predicting cardiometabolic risk independently of and beyond low-density lipoprotein cholesterol. To date, it remains largely unknown whether exercise can modulate sphingolipid levels.</p><p><strong>Methods: </strong>The SphingoHIIT study was the first parallel randomized controlled trial to investigate the impact of a single session of high-intensity interval training (HIIT; 4 ×4 min at 85-95 % of maximal heart rate) on blood sphingolipid levels. Thirty-six healthy young individuals (aged 20-29 years; 50 % female) were randomly assigned to a HIIT (n = 18) or control group (physical rest, n = 18). Sphingolipid levels were measured from dried blood spots collected over three days before and at five time points after the intervention (2, 15, 30, 60 min, and 24 h). Study conditions were tightly controlled: females were tested during the early follicular phase of their menstrual cycle, and standardized meals were provided for four consecutive days before blood sampling.</p><p><strong>Results: </strong>Forty-seven sphingolipid species were acquired, including 25 ceramides, eight glycosphingolipids, eight sphingomyelins, and six sphingoid bases. After adjusting for sex, body fat mass, cardiorespiratory fitness, and daily physical activity, linear mixed models showed no significant differences in sphingolipid levels between the HIIT and control groups at any post-intervention time point.</p><p><strong>Conclusion: </strong>The present findings suggest that circulating sphingolipids are resilient to an acute bout of intensive exercise, an interesting feature for potential biomarkers of cardiometabolic risk. Future studies should investigate whether regular exercise influences sphingolipid levels and improves cardiometabolic health in different clinical populations.</p>","PeriodicalId":10715,"journal":{"name":"Computational and structural biotechnology journal","volume":"27 ","pages":"2976-2989"},"PeriodicalIF":4.4,"publicationDate":"2025-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12274307/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144674049","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
konnect2prot 2.0: Integrating advanced analytical tools for deeper understanding of protein properties in a functional protein-protein interaction network. konnect2prot 2.0:集成先进的分析工具,以更深入地了解功能性蛋白质相互作用网络中的蛋白质特性。
IF 4.4 2区 生物学
Computational and structural biotechnology journal Pub Date : 2025-07-05 eCollection Date: 2025-01-01 DOI: 10.1016/j.csbj.2025.07.006
Shivam Kumar, Abhinav Agarwal, Dipanka Tanu Sarmah, Samrat Chatterjee
{"title":"konnect2prot 2.0: Integrating advanced analytical tools for deeper understanding of protein properties in a functional protein-protein interaction network.","authors":"Shivam Kumar, Abhinav Agarwal, Dipanka Tanu Sarmah, Samrat Chatterjee","doi":"10.1016/j.csbj.2025.07.006","DOIUrl":"10.1016/j.csbj.2025.07.006","url":null,"abstract":"<p><p>Proteins work in coordination to catalyze and regulate all biological activities and drive cellular functions. The collective behavior of proteins is studied through protein-protein interaction (PPI) networks, which provide a system-level understanding of their regulatory behavior. konnect2prot (k2p) is a web application that generates a context-specific directional PPI network from a list of proteins as input. It identifies influential spreaders in the generated network and detects their biological and topological importance. Here, we report the features added to k2p since its first release. Building on the foundation of its predecessor, k2p 2.0 now integrates differential gene expression analysis, thereby bridging the gap between gene-level regulation and protein-level activity, providing a holistic view of how transcriptional changes fuel cellular behavior. konnect2prot 2.0 is freely accessible at: https://konnect2prot_v2.thsti.in.</p>","PeriodicalId":10715,"journal":{"name":"Computational and structural biotechnology journal","volume":"27 ","pages":"3036-3044"},"PeriodicalIF":4.4,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12275489/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144674054","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Inhibiting MARCH5/Mfn2 signaling as an alternative strategy to protect cardiomyocytes from hypoxia-induced mitochondrial dysfunction. 抑制MARCH5/Mfn2信号作为保护心肌细胞免受缺氧诱导的线粒体功能障碍的替代策略
IF 4.4 2区 生物学
Computational and structural biotechnology journal Pub Date : 2025-07-02 eCollection Date: 2025-01-01 DOI: 10.1016/j.csbj.2025.07.001
Faten Habrat Zoabi, Mulate Zerihun, Roy Lizarovich, Chiara Dalla Torre, Liron Davis, Offir Ertracht, Michal Barsheshet, Shaul Atar, Deborah E Shalev, Marta De Zotti, Hanoch Senderowitz, Nir Qvit
{"title":"Inhibiting MARCH5/Mfn2 signaling as an alternative strategy to protect cardiomyocytes from hypoxia-induced mitochondrial dysfunction.","authors":"Faten Habrat Zoabi, Mulate Zerihun, Roy Lizarovich, Chiara Dalla Torre, Liron Davis, Offir Ertracht, Michal Barsheshet, Shaul Atar, Deborah E Shalev, Marta De Zotti, Hanoch Senderowitz, Nir Qvit","doi":"10.1016/j.csbj.2025.07.001","DOIUrl":"10.1016/j.csbj.2025.07.001","url":null,"abstract":"<p><p>The mitochondrial E3 ubiquitin ligase membrane-associated RING-CH-type finger 5 (MARCH5) and the GTPase Mitofusin 2 (Mfn2) both play crucial roles in regulating mitochondrial dynamics, which are essential for cellular homeostasis. Dysregulation of the MARCH5/Mfn2 signaling has been implicated in mitochondrial dysfunction, a key factor in cardiovascular diseases (CVDs). To investigate the therapeutic potential of targeting this interaction, we developed a novel peptide, CVP-220, designed to specifically disrupt the MARCH5/Mfn2 protein interaction. Using a hypoxia-reoxygenation (H/R) injury model in rat cardiomyocyte cell lines, CVP-220 demonstrated significant cardioprotective effects. Treatment with CVP-220 enhanced cell viability by 30 % compared to untreated controls and reduced reactive oxygen species (ROS) production by 45 %, suggesting improved mitochondrial function. Notably, CVP-220 selectively modulated MARCH5-mediated ubiquitination of Mfn2 without affecting other MARCH5 interactions, thereby preserving mitochondrial fusion and preventing fragmentation under stress conditions. A plausible binding mode of CVP-220 on Mfn2 was suggested through a combination of molecular docking and molecular dynamics simulations and was experimentally validated by mutational analysis. These findings highlight CVP-220 as a promising tool for modulating mitochondrial dynamics and mitigating mitochondrial damage in cardiac cells, with potential implications for therapeutic strategies targeting mitochondrial dysfunction in CVDs. Further investigation into the role of MARCH5/Mfn2 signaling in cardiac pathology could pave the way for novel peptide-based treatments.</p>","PeriodicalId":10715,"journal":{"name":"Computational and structural biotechnology journal","volume":"27 ","pages":"3045-3065"},"PeriodicalIF":4.4,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12275895/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144674053","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Leveraging multiple labeled datasets for the automated annotation of single-cell RNA and ATAC data. 利用多个标记数据集对单细胞RNA和ATAC数据进行自动注释。
IF 4.4 2区 生物学
Computational and structural biotechnology journal Pub Date : 2025-07-01 eCollection Date: 2025-01-01 DOI: 10.1016/j.csbj.2025.06.043
Joseba Sancho-Zamora, Akash Kanhirodan, Xabier Garrote, Juan Manuel Silva Rojas, Olivier Gevaert, Mikel Hernaez, Guillermo Serrano, Idoia Ochoa
{"title":"Leveraging multiple labeled datasets for the automated annotation of single-cell RNA and ATAC data.","authors":"Joseba Sancho-Zamora, Akash Kanhirodan, Xabier Garrote, Juan Manuel Silva Rojas, Olivier Gevaert, Mikel Hernaez, Guillermo Serrano, Idoia Ochoa","doi":"10.1016/j.csbj.2025.06.043","DOIUrl":"10.1016/j.csbj.2025.06.043","url":null,"abstract":"<p><p>The creation of single-cell atlases is essential for understanding cellular diversity and heterogeneity. However, assembling these atlases is challenging due to batch effects and the need for accurate and consistent cell annotation. Current methods for single-cell RNA and ATAC sequencing (scRNA-Seq and scATAC-Seq), while effective for integration, are not optimized for cell annotation. Additionally, many annotation tools rely on external databases or reference scRNA-Seq datasets, which may limit their adaptability to specific study needs, especially for rare cell-types or scATAC-Seq data. Here, we introduce JIND-Multi, a new framework designed to transfer cell-type labels across multiple annotated datasets. Notably, JIND-Multi can be applied to both scRNA-Seq and scATAC-Seq data, requiring in each case annotated data of the same type, contrary to most methods for scATAC-Seq data that require (paired) annotated scRNA-Seq data. In both cases, JIND-Multi significantly reduces the proportion of unclassified cells while maintaining the accuracy and performance of the original JIND model, and compares favorable to state-of-the-art methods. These results prove its versatility and effectiveness across different single-cell sequencing technologies. JIND-Multi represents an improvement in cell annotation, reducing unassigned cells and offering a reliable solution for both scRNA-Seq and scATAC-Seq data. Its ability to handle multiple labeled datasets enhances the precision of annotations, making it a valuable tool for the single-cell research community. JIND-Multi is publicly available at: https://github.com/ML4BM-Lab/JIND-Multi.git.</p>","PeriodicalId":10715,"journal":{"name":"Computational and structural biotechnology journal","volume":"27 ","pages":"2863-2870"},"PeriodicalIF":4.4,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12270792/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144674056","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Enhancing glucose level prediction of ICU patients through hierarchical modeling of irregular time-series. 通过不规则时间序列分层建模增强ICU患者血糖水平预测。
IF 4.4 2区 生物学
Computational and structural biotechnology journal Pub Date : 2025-07-01 eCollection Date: 2025-01-01 DOI: 10.1016/j.csbj.2025.06.039
Hadi Mehdizavareh, Arijit Khan, Simon Lebech Cichosz
{"title":"Enhancing glucose level prediction of ICU patients through hierarchical modeling of irregular time-series.","authors":"Hadi Mehdizavareh, Arijit Khan, Simon Lebech Cichosz","doi":"10.1016/j.csbj.2025.06.039","DOIUrl":"10.1016/j.csbj.2025.06.039","url":null,"abstract":"<p><p>Accurately predicting blood glucose (BG) levels of ICU patients is critical, as both hypoglycemia (BG < 70 mg/dL) and hyperglycemia (BG > 180 mg/dL) are associated with increased morbidity and mortality. This study presents a proof-of-concept machine learning framework, the Multi-source Irregular Time-Series Transformer (MITST), designed to predict BG levels in ICU patients. In contrast to existing methods that rely heavily on manual feature engineering or utilize limited Electronic Health Record (EHR) data sources, MITST integrates diverse clinical data-including laboratory results, medications, and vital signs-without predefined aggregation. The model leverages a hierarchical Transformer architecture, designed to capture interactions among features within individual timestamps, temporal dependencies across different timestamps, and semantic relationships across multiple data sources. Evaluated using the extensive eICU database (200,859 ICU stays across 208 hospitals), MITST achieves a statistically significant ( <math><mi>p</mi> <mo><</mo> <mn>0.001</mn></math> ) average improvement of 1.7 percentage points (pp) in AUROC and 1.8 pp in AUPRC over a state-of-the-art random forest baseline. Crucially, for hypoglycemia-a rare but life-threatening condition-MITST increases sensitivity by 7.2 pp, potentially enabling hundreds of earlier interventions across ICU populations. The flexible architecture of MITST allows seamless integration of new data sources without retraining the entire model, enhancing its adaptability for clinical decision support. While this study focuses on predicting BG levels, we also demonstrate MITST's ability to generalize to a distinct clinical task (in-hospital mortality prediction), highlighting its potential for broader applicability in ICU settings. MITST thus offers a robust and extensible solution for analyzing complex, multi-source, irregular time-series data.</p>","PeriodicalId":10715,"journal":{"name":"Computational and structural biotechnology journal","volume":"27 ","pages":"2898-2914"},"PeriodicalIF":4.4,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12270796/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144674051","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Learning the language of plant immunity: opportunities and challenges for AI-assisted modelling of fungal effector x host protein complexes. 学习植物免疫语言:真菌效应物x宿主蛋白复合物人工智能辅助建模的机遇和挑战
IF 4.4 2区 生物学
Computational and structural biotechnology journal Pub Date : 2025-07-01 eCollection Date: 2025-01-01 DOI: 10.1016/j.csbj.2025.06.048
C Verdonk, K K Gagalova, S Raffaele, M C Derbyshire
{"title":"Learning the language of plant immunity: opportunities and challenges for AI-assisted modelling of fungal effector x host protein complexes.","authors":"C Verdonk, K K Gagalova, S Raffaele, M C Derbyshire","doi":"10.1016/j.csbj.2025.06.048","DOIUrl":"10.1016/j.csbj.2025.06.048","url":null,"abstract":"<p><p>Phytopathogenic fungi cause substantial crop losses worldwide. They secrete proteins called effectors, which enable infection through interactions with diverse host proteins. These interactions are fundamentally important to plant disease and its practical control. New artificial intelligence (AI) techniques can predict many individual protein structures to near experimental accuracy. Although these techniques also predict protein complexes, they are not as accurate as single-protein models. Use of AI to study interactions between fungal pathogen effectors and plant proteins is currently limited. However, despite some challenges, early adoption of AI has highlighted its potential. General improvements in AI-assisted protein complex modelling may create more opportunities in future. This review focuses on recent research using AI to study the interactions between fungal effectors and plant proteins, outlining challenges and emerging opportunities.</p>","PeriodicalId":10715,"journal":{"name":"Computational and structural biotechnology journal","volume":"27 ","pages":"2881-2889"},"PeriodicalIF":4.4,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12270735/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144674055","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Bacteriophage-based strategies for biocontrol and treatment of infectious diseases. 基于噬菌体的传染病生物控制和治疗策略。
IF 4.4 2区 生物学
Computational and structural biotechnology journal Pub Date : 2025-06-30 eCollection Date: 2025-01-01 DOI: 10.1016/j.csbj.2025.06.046
Trinh Thi Trang Nhung, Swati Verma, Saravanaraman Ponne, Gautam Kumar Meghwanshi, Thomas Schön, Rajender Kumar
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