Journal of chemical information and modeling
Aug 11, 2025
Lead optimization in drug discovery faces the dual challenge of maintaining structural diversity while preserving core molecular features and optimizing the balance between biological activity and drug-like properties. To address these challenges, we...
Degeneracy-the ability of different structures to perform the same function-is a fundamental feature of biological systems, contributing to their robustness and evolvability. However, the ubiquity of degeneracy in systems generated through adaptive p...
Studies in health technology and informatics
Aug 7, 2025
Efforts to improve early diagnosis of autism spectrum disorder (ASD) in children are beginning to use machine learning (ML) approaches applied to real-world clinical datasets, such as electronic health records (EHRs). However, sex-based disparities i...
Studies in health technology and informatics
Aug 7, 2025
Type 1 Diabetes (T1D) is a chronic condition affecting millions worldwide, requiring external insulin administration to regulate blood glucose levels and prevent serious complications. Artificial Pancreas Systems (APS) for managing T1D currently rely...
Studies in health technology and informatics
Aug 7, 2025
INTRODUCTION: Early detection and intervention are crucial for reducing the impacts of depression and associated healthcare costs. Few studies have used electronic health records (EHR) and machine learning (ML) with a longitudinal design to predict d...
Studies in health technology and informatics
Aug 7, 2025
Due to individual differences in severity of illness, clinical studies typically use a comorbidity index to adjust outcomes. With the increasing use of electronic health records (EHRs) to assess the quality of care, a key question arises: how to adju...
Studies in health technology and informatics
Aug 7, 2025
The ubiquity of clinical artificial intelligence (AI) and machine learning (ML) models necessitates measures to ensure the reliability of model output over time. Previous reviews have highlighted the lack of external validation for most clinical mode...
Studies in health technology and informatics
Aug 7, 2025
A critical first step in using large-scale data to study catatonia is the development of precise phenotyping algorithms that can identify instances of the condition. In this work, we present an ensemble approach that combines retrieval-augmented gene...
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Aug 5, 2025
The application of artificial intelligence in traditional Chinese medicine (TCM) has become a hot topic in the scientific community. American ginseng (AG), a perennial herb with a rich history, is widely utilized in clinical settings due to its diver...
The partitioning of molecules between an aqueous and an organic medium is of major interest for pharmaceutical development and the chemical industry. It characterizes the impact of substances to the environment and to humans, e.g., their accumulation...
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