High-throughput screening (HTS) remains central to small molecule lead discovery, but increasing assay complexity challenges the screening of large compound libraries. While retrospective studies have assessed active-learning-guided screening, extens...
Journal of chemical theory and computation
Jul 14, 2025
In this study, we propose a Kernel-PCA model designed to capture structure-function relationships in a protein. This model also enables the ranking of reaction coordinates according to their impact on protein properties. By leveraging machine learnin...
BMC medical informatics and decision making
Jul 14, 2025
OBJECTIVES: Timely intervention in shock is vital, as delays over one hour greatly increase mortality. This study aims to develop an enhanced machine learning model that improves predictive performance by utilizing self-controlled data and applying f...
BACKGROUND: Missing survey data can threaten the validity and generalizability of findings from longitudinal cohort studies. Respondent characteristics and survey attributes may contribute to patterns of survey non-completion, a form of missing data ...
BACKGROUND: Accurately distinguishing the different molecular subtypes of 2021 World Health Organization (WHO) grade 4 Central Nervous System (CNS) gliomas is highly relevant for prognostic stratification and personalized treatment.
Alzheimer's Disease (AD) and related dementias are significant global health issues characterized by progressive cognitive decline and memory loss. Computer-aided systems can help physicians in the early and accurate detection of AD, enabling timely ...
The challenge of assessing intracellular accumulation represents a major hurdle to the discovery of new antibiotics with Gram-negative activity. To address this, a high-throughput assay was developed to measure compound uptake and retention in Escher...
Uremia is a serious complication of end-stage chronic kidney disease, closely associated with immune imbalance and chronic inflammation. However, its molecular mechanisms remain largely unclear. In this study, we analyzed transcriptomic data from the...
The integration of artificial intelligence (AI) in wastewater treatment management offers a promising approach to optimizing effluent quality predictions and enhancing operational efficiency. This study evaluates the performance of machine learning m...
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