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Machine-Learning Electron Dynamics with Moment Propagation Theory: Application to Optical Absorption Spectrum Computation Using Real-Time TDDFT.
J Chem Theory Comput
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Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States.
We present an application of our new theoretical formulation of quantum dynamics, moment propagation theory (MPT) (Boyer et al., J. Chem.
View Article and Find Full Text PDFDiscovery of novel TACE inhibitors using graph convolutional network, molecular docking, molecular dynamics simulation, and Biological evaluation.
PLoS One
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Department of Pharmacology, Kangwon National University School of Medicine, Chuncheon, Republic of Korea.
The increasing utilization of deep learning models in drug repositioning has proven to be highly efficient and effective. In this study, we employed an integrated deep-learning model followed by traditional drug screening approach to screen a library of FDA-approved drugs, aiming to identify novel inhibitors targeting the TNF-α converting enzyme (TACE). TACE, also known as ADAM17, plays a crucial role in the inflammatory response by converting pro-TNF-α to its active soluble form and cleaving other inflammatory mediators, making it a promising target for therapeutic intervention in diseases such as rheumatoid arthritis.
View Article and Find Full Text PDFAssessing hydrogeochemical facies and Groundwater Quality Index in rapidly urbanizing coastal region: a GIS-based approach with machine learning for enhanced management.
Environ Sci Pollut Res Int
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Department of Earth Sciences, Indian Institute of Technology Roorkee, Roorkee-247667, Roorkee, Uttarakhand, India.
Groundwater is an essential freshwater source worldwide, but increasing pollution poses risks to its sustainability. This study applied a comprehensive approach to assess hydrogeochemical facies and groundwater quality in Odisha's large low-lying coastal regions. Analysis of 136 samples revealed that sodium (9.
View Article and Find Full Text PDFCNN-Based Cross-Modality Fusion for Enhanced Breast Cancer Detection Using Mammography and Ultrasound.
Tomography
December 2024
Department of Medical Imaging and Radiological Science, I-Shou University, Kaohsiung City 824005, Taiwan.
Breast cancer is a leading cause of mortality among women in Taiwan and globally. Non-invasive imaging methods, such as mammography and ultrasound, are critical for early detection, yet standalone modalities have limitations in regard to their diagnostic accuracy. This study aims to enhance breast cancer detection through a cross-modality fusion approach combining mammography and ultrasound imaging, using advanced convolutional neural network (CNN) architectures.
View Article and Find Full Text PDFIdentification of Anti-Tuberculosis Drugs Targeting DNA Gyrase A and Serine/Threonine Protein Kinase PknB: A Machine Learning-Assisted Drug-Repurposing Approach.
Trop Med Infect Dis
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Department of Biomedical Science, Graduate School, Kyung Hee University, Seoul 02447, Republic of Korea.
Tuberculosis (TB) is a global health challenge associated with considerable levels of illness and mortality worldwide. The development of innovative therapeutic strategies is crucial to combat the rise of drug-resistant TB strains. DNA Gyrase A (GyrA) and serine/threonine protein kinase (PknB) are promising targets for new TB medications.
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