This paper introduces a new consensus scoring approach for merging the results of different virtual screening methods based on conditional probabilities. The technique is experimentally evaluated using several ligand-based virtual screening methods and compared to two variations of the established Sum-rank fusion method where it performs as well or better than the Sum-rank methods. Our experiments confirm that consensus scoring increases the number of active compounds retrieved with respect to the best individual methods on average.
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J Cheminform
January 2025
School of Systems Biomedical Science, Soongsil University, 369 Sangdo-ro, Dongjak-gu, 06978, Seoul, Republic of Korea.
G protein-coupled receptors (GPCRs) play vital roles in various physiological processes, making them attractive drug discovery targets. Meanwhile, deep learning techniques have revolutionized drug discovery by facilitating efficient tools for expediting the identification and optimization of ligands. However, existing models for the GPCRs often focus on single-target or a small subset of GPCRs or employ binary classification, constraining their applicability for high throughput virtual screening.
View Article and Find Full Text PDFBMC Cancer
January 2025
Peter MacCallum Cancer Centre, Parkville, Victoria, Australia.
Background: People with malignancy of undefined primary origin (MUO) have a poor prognosis and may undergo a protracted diagnostic workup causing patient distress and high cancer related costs. Not having a primary diagnosis limits timely site-specific treatment and access to precision medicine. There is a need to improve the diagnostic process, and healthcare delivery and support for these patients.
View Article and Find Full Text PDFBMJ Open
January 2025
Department of Health Sciences, Brunel University of London, Uxbridge, UK
Objective: To investigate the safety, feasibility and acceptability of the Neurofenix platform for upper-limb rehabilitation in acute and subacute stroke.
Design: A feasibility randomised controlled trial with a parallel process evaluation.
Setting: Acute Stroke Unit and participants' homes (London, UK).
Bioorg Chem
January 2025
Department of Chemistry, St Berchmans College (Autonomous), Changanassery, Kerala 686101, India; Centre for Theoretical and Computational Chemistry, St Berchmans College (Autonomous), Changanassery, Kerala 686101, India. Electronic address:
In this study, three novel derivatives of benzo[b]thiophene-2-carbaldehyde (BTAP1, BTAP2, and BTAP3) were successfully synthesized and comprehensively characterized using spectroscopic techniques including FTIR, UV-VIS, HNMR, and CNMR. Thermal analysis through TGA and DTA demonstrated remarkable thermal stability with a maximum threshold at 270 °C. Spectroscopic investigations revealed π → π* transitions in all compounds, attributed to the conjugated system comprising benzothiophene rings connected to bromophenyl/ aminophenyl/phenol rings via α, β-unsaturated ketone bridges.
View Article and Find Full Text PDFCien Saude Colet
January 2025
Departamento de Enfermagem, Universidade Federal de Sergipe. Aracaju SE Brasil.
This review aimed to identify the impact of the ECHO® model on monitoring people diagnosed with diabetes mellitus. It followed the Joanna Briggs Institute and the PRISMA-ScR Checklist. The search was conducted in the Cochrane Library, Embase, Virtual Health Library, PubMed/MEDLINE, Scopus, and Web of Science databases.
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