Journal of chemical theory and computation
May 4, 2026
Accurate and fast prediction of drug-target binding affinities (DTAs) is key for drug discovery; however, many methods, such as docking and empirical scoring, fail when generalizing to unseen cases. In this study, we introduced the MolXProt architect... read more
Managing patients with respiratory failure increasingly involves non-invasive respiratory support (NIRS) strategies to support respiration, often preventing the need for invasive mechanical ventilation. However, despite the rapidly expanding use of N... read more
Rheumatic diseases are chronic, immune-mediated conditions characterized by significant heterogeneity in presentation and disease course. However, current clinical approaches often rely on snapshot-based assessments that fail to capture the complex l... read more
Early-stage diagnosis of paroxysmal atrial fibrillation (PAF) is challenging owing to its asymptomatic nature. However, the genetic factors underlying PAF and predictive utility of polygenic risk scores (PRSs) for PAF in Asian populations remain elus... read more
OBJECTIVE: The purpose of this study is to identify hub genes associated with both osteoporosis (OP) and chronic kidney disease (CKD) through bioinformatics analysis, and to explore the potential pathogenetic mechanisms in OP and CKD through these hu... read more
To address the challenges of complex acoustic patterns and limited interpretability in pertussis cough sound recognition, this study proposes an interpretable deep learning framework based on adaptive time-frequency fusion and medically guided attent... read more
Effective diagnosis and treatment of rare genetic disorders requires the interpretation of a patient's genetic variants of unknown significance (VUSs). Today, clinical decision-making is primarily guided by gene-phenotype association databases and DN... read more
Glaucoma is a leading global cause of blindness, making early detection essential. This paper introduces GlaucoXAI (Glaucoma Explainable AI), an advanced computer-aided diagnosis (CAD) model that integrates machine learning and explainable AI for gla... read more
BACKGROUND: Skin neglected tropical diseases (NTDs) such as cutaneous leishmaniasis, lymphatic filariasis, mycetoma, and podoconiosis affect millions in endemic regions, but are under-recorded despite causing significant burdens. Predictive modelling... read more
Acute infectious diseases, particularly lots of neglected tropical diseases (NTDs), pose significant public health challenges, especially in resource-limited settings where diagnostic and surveillance capacities are often inadequate. This scoping rev... read more
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