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Virtual screening: hope, hype, and the fine line in between.
Expert Opin Drug Discov
January 2025
Department of Radiology, Molecular Imaging Innovations Institute (MI3), Weill Cornell Medicine, New York, NY, USA.
Introduction: Technological advancements in virtual screening (VS) have rapidly accelerated its application in drug discovery, as reflected by the exponential growth in VS-related publications. However, a significant gap remains between the volume of computational predictions and their experimental validation. This discrepancy has led to a rise in the number of unverified 'claimed' hits which impedes the drug discovery efforts.
View Article and Find Full Text PDFHemaScope: A Tool for Analyzing Single-cell and Spatial Transcriptomics Data of Hematopoietic Cells.
Genomics Proteomics Bioinformatics
January 2025
Shanghai Institute of Hematology, State Key Laboratory of Medical Genomics, National Research Center for Translational Medicine at Shanghai, Research Unit of Hematologic Malignancies Genomics and Translational Research of Chinese Academy of Medical Sciences, Ruijin Hospital, Shanghai Jiao Tong University School of Medicine, Shanghai 200025, China.
Single-cell RNA sequencing (scRNA-seq) and spatial transcriptomics (ST) techniques hold great value in evaluating the heterogeneity and spatial characteristics of hematopoietic cells within tissues. These two techniques are highly complementary, with scRNA-seq offering single-cell resolution and ST retaining spatial information. However, there is an urgent demand for well-organized and user-friendly toolkits capable of handling single-cell and spatial information.
View Article and Find Full Text PDFThe optimal annual case volume for acute type A aortic dissection surgery in relation to long-term outcomes.
Eur J Cardiothorac Surg
January 2025
Department of Cardiothoracic Surgery, Maastricht University Medical Centre (MUMC+), Netherlands.
Objectives: Previous analyses of the volume-outcome relationship have focused on short-term outcomes such as early mortality. The current study aims to update a novel statistical methodology, facilitating the evaluation of the relation between procedural volume and time-to-event outcomes such as long-term survival, using surgery for acute type A aortic dissection as an illustrative example.
Methods: This study employed an existing dataset of type A dissection outcomes, retrieved from literature.
MetAssimulo 2.0: a web app for simulating realistic 1D & 2D Metabolomic 1H NMR spectra.
Bioinformatics
January 2025
Section of Bioinformatics, Division of Systems Medicine, Department of Metabolism, Digestion and Reproduction, Faculty of Medicine, Imperial College London, London, W12 0NN, United Kingdom.
Unlabelled: Metabolomics extensively utilizes Nuclear Magnetic Resonance (NMR) spectroscopy due to its excellent reproducibility and high throughput. Both one-dimensional (1D) and two-dimensional (2D) NMR spectra provide crucial information for metabolite annotation and quantification, yet present complex overlapping patterns which may require sophisticated machine learning algorithms to decipher. Unfortunately, the limited availability of labeled spectra can hamper application of machine learning, especially deep learning algorithms which require large amounts of labelled data.
View Article and Find Full Text PDFSpectrum of Manifest Strabismus in A Tertiary Eye Care Hospital in Calabar, Nigeria: Demographics, Types and Co-morbidities.
West Afr J Med
September 2024
Department of Ophthalmology, University of Calabar, Calabar, Cross River State, Nigeria.
Background: Strabismus is a potential cause of ocular morbidity.
Objective: The aim of this study was to determine the frequency, types of manifest strabismus and co-morbidities among patients attending a referral paediatric ophthalmology and strabismus clinic in Calabar, Nigeria.
Methods: A retrospective review of case-notes of patients attending the paediatric ophthalmology and strabismus clinic from January 1, 2017 to December 31, 2019 was done.
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