A nonparametric method for estimation of one-dimensional continuous probability distribution functions is presented. Procedures for calculation of estimation of the unknown distribution function and the distribution density will be discussed in their application. 2 items are what type of weight function may be chosen for the proposed local-linear continuous approximation of the empirical distribution function by the least squares method (LOLINREG), and upon what value of bandwidth- or smoothing parameter one optimally should settle. The latter problem is practically very important with respect to the quality of the estimation results. Examples of simulated measurements which come from a standardized normal distribution as random numbers serve to demonstrate the mode of working, the advantages as well as the limits of the presented continuous LOLINREG-approximation.
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J Chem Inf Model
January 2025
Analytical Research & Development, MRL, Merck & Co., Inc., Rahway, New Jersey 07065, United States.
The screening of chemical libraries is an essential starting point in the drug discovery process. While some researchers desire a more thorough screening of drug targets against a narrower scope of molecules, it is not uncommon for diverse screening sets to be favored during the early stages of drug discovery. However, a cost burden is associated with the screening of molecules, with potential drawbacks if particular areas of chemical space are needlessly overrepresented.
View Article and Find Full Text PDFLangmuir
January 2025
Center for Condensed Matter Theory, Department of Physics, Indian Institute of Science (IISc), Bangalore 560012, India.
The enduring pathogenicity of can be attributed to its lipid-rich cell wall, with mycolic acids (MAs) being a significant constituent. Different MAs' fluidity and structural adaptability within the bacterial cell envelope significantly influence their physicochemical properties, operational capabilities, and pathogenic potential. Therefore, an accurate conformational representation of various MAs in aqueous media can provide insights into their potential role within the intricate structure of the bacterial cell wall.
View Article and Find Full Text PDFIUCrJ
March 2025
Institute of Physical Chemistry and Chemical Physics, Slovak University of Technology in Bratislava, Radlinského 9, Bratislava, SK-81237, 81237, Slovakia.
The experimental electron density distributions in two coordination compounds - one with a central Cu(I) atom and the other with Cu(II), coordinated by the same biphenyldiimino dithioether (bite) type of ligand - have been obtained from high-resolution X-ray reflection data to model the possible electron predisposition for the redox reaction in blue copper proteins. The bite ligand has been adapted to the conformation required by the central atom.
View Article and Find Full Text PDFLancet Reg Health West Pac
February 2025
Department of Endocrinology and Metabolism, Shanghai Sixth People's Hospital Affiliated to Shanghai Jiao Tong University School of Medicine, Shanghai Diabetes Institute, Shanghai Key Laboratory of Diabetes Mellitus, Shanghai Clinical Center for Diabetes, Shanghai Key Clinical Center for Metabolic Disease, Shanghai, China.
Background: To date, comprehensive data on the distribution of chronic kidney disease (CKD), the most prevalent comorbidity in diabetes, among Chinese adults with diabetes is lacking. Additionally, research gaps exist in understanding the association between CKD and cardiovascular health (CVH), an integrated indicator of lifestyle and metabolic control, within a nationwide sample of Chinese adults with diabetes.
Methods: A nationally community-based cross-sectional survey was conducted in 2018-2020.
Front Public Health
January 2025
Department of Geography and Spatial Information Techniques, Ningbo University, Ningbo, China.
Introduction: The healthy aging of older adults in dual-older adult communities is influenced by multiple factors, and understanding its underlying mechanisms can promote healthy aging among the older adults in a wide range of developing countries. This comprehensive study delves into the intricate interplay between multifaceted built environmental factors, and their direct and indirect effects on the successful AIP residing in double-aging neighborhoods.
Methods: Applying a series of HLM, the research meticulously explores the intricate links between SAIP and multi-scale aging spaces, including home space, community social participation, and built environments.
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