Infectious Disease

Discovery of two novel small-molecule series with potent SARS-CoV-2 inhibition via putative nsp13 open-state trapping.

We report the discovery of 31 SARS-CoV-2 inhibitors identified across two computational-to-experimental screening campaigns, with average cell-based antiviral potency satisfying 〈EC50〉 ≤ CC50/3 in A549-hACE2 cells. These compounds were selected from 60 successfully tested molecules evaluated using nanoluciferase reporter assay (nLuc), cytopathic effect (CPE), and host-cell cytotoxicity (CC50) assa...

The LoVe score: Development and validation of a bedside clinical index to identify patients at risk for prolonged invasive mechanical ventilation.

BACKGROUND: Early management decisions after intubation, such as humidification strategy or initiation of prevention bundles for ventilator-associated pneumonia, often depend on the expected duration of invasive mechanical ventilation (IMV). However, no simple, standardised method exists to support such estimates at the bedside. We aimed to develop and validate the Length of Ventilation (LoVe) ind...

Unveiling the immuno-inflammatory endotype of sepsis-associated acute kidney injury: a machine learning-based approach.

BACKGROUND: Sepsis-associated acute kidney injury (SA-AKI) is a frequent and high-mortality complication in critically ill patients. Current diagnosti...

Microphysiological immune-on-chip systems: engineering human immunity for precision immunotherapy, vaccine development, and autoimmune disease modelling.

Microphysiological immune-on-chip systems have emerged as transformative biomedical microdevices capable of recreating the structural, biochemical, an...

Dockformer: A Transformer-Based Molecular Docking Paradigm for Large-Scale Virtual Screening.

Molecular docking is a critical step in drug development, enabling the virtual screening of compound libraries to identify potential ligands for speci...

Infection with Western equine encephalitis virus causes severe regional glial reactivity and neurodegeneration in the hippocampus with progressive accumulation of amyloid-β.

Encephalitic alphaviruses such as Western equine encephalitis virus (WEEV) result in significant morbidity through acute viremia and postencephalitic ...

Antibiotic Resistance in Helicobacter pylori: Pathogenic Mechanisms and Eradication Barriers.

Antibiotic resistance in Helicobacter pylori is an important factor in the ineffectiveness of eradication regimens. The rate of resistance is not cons...

Machine learning-driven drug repurposing and computational validation for Nipah virus.

The recurring Nipah virus outbreaks and the lack of effective antiviral therapies, emphasize the urgent need for effective therapeutic interventions. ...

Active Learning-Accelerated Discovery of Antifungal Polymers With Self-Assembly Capacity for Tackling Invasive Fungal Diseases.

Invasive fungal diseases (IFD) are life-threatening infections with limited clinical management. Antifungal peptide (AFP)-mimicking polymers are promi...

De Novo Molecular Design and Bioactivity Prediction of Novel Hexahydroquinolines as Plasmodium falciparum Calcium-Dependent Protein Kinase 4 (CDPK4) Inhibitors.

Plasmodium falciparum Calcium-Dependent Protein Kinase 4 (PfCDPK4) is a validated target for malaria transmission-blocking interventions, as its inhib...

Machine learning-assisted design of a dendritic cell nanovaccine inducing twin immunity against monkeypox.

The global emergence of monkeypox virus (MPXV) has created an urgent need for effective vaccines that induce robust immune responses. Here, we report ...

A Retrospective Comparative Study of Concordance Between Artificial Intelligence Remedy Suggestion and Synthesis Repertory Results in Urinary Tract Infection Cases.

BACKGROUND: Homeopathic prescribing traditionally relies on detailed case taking, repertorization, and consultation of the materia medica to identify ...

Comprehensive in silico genomics analysis of global trends and host-specific emergence of aminoglycoside resistance in Staphylococcus aureus: a One-Health perspective.

BACKGROUND: Aminoglycosides remain clinically valuable against Staphylococcus aureus. Aminoglycoside resistance in S. aureus represents a critical One...

Comparable Predictive Performance of Non-VCTE-Based Machine Learning Model for HBV-Infected Hepatocellular Carcinoma Risk.

BACKGROUND: Accurate risk stratification for hepatocellular carcinoma (HCC) among chronic hepatitis B (CHB) patients remains challenging. Vibration-co...

When Deepfakes Meet Herd Immunity: Artificial Intelligence, Vaccine Avoidance, and the Next Infodemic Threat.

Vaccination remains among the most effective public health interventions, but its impact increasingly depends on public trust and a reliable informati...

Clinician-led, AI-assisted clinical software development: multi-domain verification of a deployed ePROM application.

BACKGROUND: Generative AI lowers the technical barrier to clinician-led software development, but functional success and usability do not establish cl...

Comparison of Machine Learning-Based Reporting with Surgeon Reporting of Postoperative Complication in Cardiothoracic Morbidity and Mortality Conferences.

BACKGROUND: Traditional morbidity and mortality (M&M) conferences incompletely capture postoperative complications, potentially limiting quality impro...

Wave-driven resuspension as the dominant environmental predictor of enterococci at Chicago beaches.

Predicting fecal indicator bacteria (FIB) to protect public health at Chicago beaches remains a significant challenge due to complex, site-specific en...

Development and Validation of an Interpretable Machine Learning Model for Predicting In-Hospital Mortality in Diabetic Patients with Sepsis-Associated Acute Kidney Injury.

BackgroundSepsis-associated acute kidney injury (SA-AKI) is a common and severe complication in critically ill patients, with poor prognosis. Diabetes...

Naïve adaptive immune receptor repertoires in celiac disease assessed by machine learning; impact of the HLA-DQ2.5 allotype on the TCR repertoire.

The adaptive immune receptor repertoire (AIRR) - the collection of an individual's B-cell and T-cell receptors (BCRs and TCRs, respectively) - encodes...