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Physics-Based Machine Learning to Predict Hydration Free Energies for Small Molecules with a Minimal Number of Descriptors: Interpretable and Accurate.
J Phys Chem B
January 2025
School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi 110067, India.
Hydration free energy (HFE) of molecules is a fundamental property having importance throughout chemistry and biology. Calculation of the HFE can be challenging and expensive with classical molecular dynamics simulation-based approaches. Machine learning (ML) models are increasingly being used to predict HFE.
View Article and Find Full Text PDFDevelopment of a novel multi-epitope mRNA vaccine candidate to combat SFTSV pandemic.
PLoS Negl Trop Dis
January 2025
Department of Respiratory Medicine, National Key Clinical Specialty, Branch of National Clinical Research Center for Respiratory Disease, Xiangya Hospital, Central South University, Changsha, China.
Severe Fever with Thrombocytopenia Syndrome virus (SFTSV) is a novel identified pathogen, despite two decades of research on SFTSV, the potential widespread threats pose a significant challenge for researchers in developing new treatment and prevention methods. In this present, we have developed a multi-epitope mRNA vaccine for SFTSV and valid it with in silico methods. We screened 9 immunodominant epitopes for cytotoxic T cells (CTL), 7 for helper T cells (HTL), and 8 for Linear B-cell (LBL) based on promising candidate protein Gn, Gc, Np, and NSs.
View Article and Find Full Text PDFModeling of lifetime scenarios with non-monotonic failure rates.
PLoS One
January 2025
Mathematics and Computer Science Department, Faculty of Science, Beni-Suef University, Beni-Suef, Egypt.
The Weibull distribution is an important continuous distribution that is cardinal in reliability analysis and lifetime modeling. On the other hand, it has several limitations for practical applications, such as modeling lifetime scenarios with non-monotonic failure rates. However, accurate modeling of non-monotonic failure rates is essential for achieving more accurate predictions, better risk management, and informed decision-making in various domains where reliability and longevity are critical factors.
View Article and Find Full Text PDFCustomizing CAT Stopping Rules for Clinical Settings: A Simulation Study Using the NIH Toolbox Emotion Battery Negative Affect Subdomain.
JMIR Form Res
December 2024
Northwestern University Feinberg School of Medicine, 625 N. Michigan Avenue, Suite 2700, Chicago, IL 60611, Chicago, US.
Background: Patient-reported outcome measures (PROMs) are crucial for informed medical decisions and evaluating treatments. However, they can be burdensome for patients and sometimes lack the reliability clinicians need for clear clinical interpretations.
Objective: Patient-reported outcome measures (PROMs) are crucial for informed medical decisions and evaluating treatments.
Discovery of Fluorescent Probe ABDS-2 for Farnesoid X Receptor Modulator Characterization and Cell-Based Imaging.
Anal Chem
January 2025
School of Basic Medical Sciences, Guangzhou Νational Laboratory, Guangzhou Medical University, Guangzhou 511436, China.
The farnesoid X receptor (FXR) regulates key physiological processes, such as bile acid homeostasis and lipid metabolism, making it an important target for drug discovery. However, the overactivation of FXR often leads to adverse effects. This study presents the development of a novel fluorescent probe utilizing the computer-aided drug design (CADD) approach to optimize linkers between more potent warhead and FITC fluorescent groups.
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