AIMC Topic: Humans

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CANDID-CNS: AI Unlocks Stereochemistry and Beyond Rule of 5 to Predict CNS Penetration of Small Molecules.

Journal of chemical information and modeling
Neuroscience is the most difficult therapeutic area for pharmaceutical drug discovery. The blood-brain barrier (BBB) prevents ∼100% of large molecules and >98% of small molecules from penetrating the central nervous system (CNS). Most small molecule ...

Generative AI for the Design of Molecules: Advances and Challenges.

Journal of chemical information and modeling
The design of novel molecules underpins advances in both drug discovery and biomaterials engineering. Traditional approaches, from natural product isolation to high-throughput screening, have delivered important therapeutics but remain costly, ineffi...

MGCL-CAP: Masked Graph Contrastive Learning with Gated Cross-Attention for Chemical Allergenicity Prediction.

Journal of chemical information and modeling
Chemical allergens are prevalent in both consumer and industrial products, often triggering hypersensitivity reactions with significant public health and regulatory implications. Traditional experimental screening is time-consuming and labor-intensiv...

ATR-FTIR Spectroscopy of Saliva and Machine Learning as a Screening Test for Sjögren Disease.

Analytical chemistry
Sjögren's disease is often an underdiagnosed autoimmune condition that primarily affects the exocrine glands, resulting in symptoms such as dry eyes and dry mouth. Diagnostic challenges stem from nonspecific symptoms, the absence of definitive biomar...

Artificial Intelligence-Driven Discovery of Pyrazolo[1,5-]pyrimidine Derivatives as Novel Phosphodiesterase 4 Inhibitors for Treating Idiopathic Pulmonary Fibrosis.

Journal of medicinal chemistry
Phosphodiesterase 4 (PDE4) has been validated as a promising therapeutic target for idiopathic pulmonary fibrosis (IPF), a devastating interstitial lung disease lacking really effective therapeutic drugs, particularly exacerbated in the post-COVID-19...

Using Machine Learning Methods to Examine Turnover Rates in State Health Agencies.

Journal of public health management and practice : JPHMP
CONTEXT: High turnover rates in the public health workforce pose ongoing challenges to maintain essential services and institutional knowledge. Recent studies indicate that job dissatisfaction, burnout, and structural barriers have intensified follow...

Machine learning-based management of hypertensive disorders in pregnancy: analysis of differences in key risk factors between gestational hypertension and pre-eclampsia and construction of a pre-eclampsia prediction model.

European journal of medical research
OBJECTIVES: It remains debated whether gestational hypertension (GH) and pre-eclampsia (PE) are distinct entities or different spectra of the same disease. Currently, comparative studies of risk factors for GH and PE in the same population are limite...

Spatial profiling of HPV-stratified head and neck squamous cell carcinoma reveals distinct immune niches and microenvironmental architectures.

Journal of translational medicine
BACKGROUND: HPV status is a key determinant of prognosis and treatment response in head and neck squamous cell carcinoma (HNSCC). To investigate how HPV influences the tumor-immune-stromal landscape, we performed high-dimensional spatial profiling, i...

Perceived fatigue progression tracking during manual handling tasks using sEMG recordings.

Journal of neuroengineering and rehabilitation
Physical fatigue significantly contributes to work-related musculoskeletal disorders, highlighting the need to understand its effects during manual handling tasks for effective prevention strategies. This study examines the correlation between change...

Impact of COVID-19 isolation measures on ICU microbial resistance dynamics: simulation-based statistical modeling analysis.

Antimicrobial resistance and infection control
BACKGROUND: The transmission of antibiotic-resistant bacteria in intensive care units (ICUs) poses a significant challenge to infection control and patient safety. While direct patient-to-patient transmission is well documented, the relative contribu...