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Flow prediction in sound-based uroflowmetry.
Sci Rep
January 2025
Department of Signal Theory and Communications, Universidad de Valladolid, 47002, Valladolid, Spain.
Sound-based uroflowmetry (SU) offers a non-invasive alternative to traditional uroflowmetry (UF) for evaluating lower urinary tract dysfunctions, enabling home-based testing and reducing the need for clinic visits. This study compares SU and UF in estimating urine flow rate and voided volume in 50 male volunteers (aged 18-60), with UF results from a Minze uroflowmeter as the reference standard. Audio signals recorded during voiding were segmented and machine learning algorithms (gradient boosting, random forest, and support vector machine) estimated flow parameters from three devices: Ultramic384k, Mi A1 smartphone, and Oppo smartwatch.
View Article and Find Full Text PDFEvaluation of Machine Learning/Molecular Mechanics End-State Corrections with Mechanical Embedding to Calculate Relative Protein-Ligand Binding Free Energies.
J Chem Theory Comput
January 2025
Exscientia, Schrödinger Building, Oxford Science Park, Oxford OX4 4GE, U.K.
The development of machine-learning (ML) potentials offers significant accuracy improvements compared to molecular mechanics (MM) because of the inclusion of quantum-mechanical effects in molecular interactions. However, ML simulations are several times more computationally demanding than MM simulations, so there is a trade-off between speed and accuracy. One possible compromise are hybrid machine learning/molecular mechanics (ML/MM) approaches with mechanical embedding that treat the intramolecular interactions of the ligand at the ML level and the protein-ligand interactions at the MM level.
View Article and Find Full Text PDFPreferred labels and language to improve communication about lesions at low risk of progressing to cancer: qualitative interviews with patients and physicians.
BMJ Open
January 2025
Toronto General Hospital Research Institute, University Health Network, Toronto, Ontario, Canada
Objectives: We explored how to improve communication about low-risk lesions including labels, language and other strategies.
Design: Qualitative description and thematic analysis to examine the transcripts of telephone interviews with patients who had low-risk lesions and physicians; and mapping to Communication Accommodation Theory to interpret themes.
Setting: Canada PARTICIPANTS: 15 patients: 6 (40%) bladder, 5 (33%) prostate and 4 (27%) cervix lesions; and 13 physicians: 7 (54%) cervix, 3 (23%) bladder and 3 (23%) prostate lesions.
Carbocation charge as an interpretable descriptor for the catalytic activity of hydrolytic nanozymes.
J Colloid Interface Sci
December 2024
College of Materials Science and Engineering, Qingdao University of Science and Technology, 53 Zhengzhou Road, Qingdao, Shandong 266042, China; Key Laboratory of Optic-electric Sensing and Analytical Chemistry for Life Science, MOE, Shandong Key Laboratory of Biochemical Analysis, Qingdao University of Science and Technology, 53 Zhengzhou Road, Qingdao, Shandong 266042, China. Electronic address:
A universal theory for predicting the catalytic activity of hydrolytic nanozymes has yet to be developed. Herein, by investigating the polarization and hydrolysis mechanisms of nanomaterials towards amide bonds, carbocation charge was identified as a key electronic descriptor for predicting catalytic activity in amide hydrolysis. Through machine learning correlation analysis and the Sure Independence Screening and Sparsifying Operator (SISSO) algorithm, this descriptor was interpreted to associate with the d-band center and Lewis acidity on the nanomaterial surface.
View Article and Find Full Text PDFNovel transfer learning based bone fracture detection using radiographic images.
BMC Med Imaging
January 2025
Department of Information and Communication Engineering, Yeungnam University, Gyeongsan, 38541, Republic of Korea.
A bone fracture is a medical condition characterized by a partial or complete break in the continuity of the bone. Fractures are primarily caused by injuries and accidents, affecting millions of people worldwide. The healing process for a fracture can take anywhere from one month to one year, leading to significant economic and psychological challenges for patients.
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