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Digital Representation of Patients as Medical Digital Twins: Data-Centric Viewpoint.
JMIR Med Inform
January 2025
INSERM U1064, CR2TI - Center for Research in Transplantation and Translational Immunology, Nantes University, 30 Bd Jean Monnet, Nantes, 44093, France, 33 2 40 08 74 10.
Precision medicine involves a paradigm shift toward personalized data-driven clinical decisions. The concept of a medical "digital twin" has recently become popular to designate digital representations of patients as a support for a wide range of data science applications. However, the concept is ambiguous when it comes to practical implementations.
View Article and Find Full Text PDFAiGPro: a multi-tasks model for profiling of GPCRs for agonist and antagonist.
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 PDFThe psychometric properties of the child anxiety and depression life interference scale (CADLIS).
Child Adolesc Psychiatry Ment Health
January 2025
Black Dog Institute, University of New South Wales, Sydney, NSW, 2031, Australia.
Objective: Life interference is a key diagnostic feature for anxiety and depressive disorders. Measures focusing on life interference caused by anxiety and depressive disorders in children and adolescents have received minimal attention. This study evaluated the psychometric properties of the Child Anxiety and Depression Life Interference Scale (CADLIS), a brief child (CADLIS-C) and parent-report (CADLIS-P) measure designed to assess life interference from anxiety and depressive disorders in both the child and parent's life.
View Article and Find Full Text PDFfragSMILES as a chemical string notation for advanced fragment and chirality representation.
Commun Chem
January 2025
Dipartimento di Farmacia-Scienze del Farmaco, Università degli Studi di Bari Aldo Moro, Bari, Italy.
Generative models have revolutionized de novo drug design, allowing to produce molecules on-demand with desired physicochemical and pharmacological properties. String based molecular representations, such as SMILES (Simplified Molecular Input Line Entry System) and SELFIES (Self-Referencing Embedded Strings), have played a pivotal role in the success of generative approaches, thanks to their capacity to encode atom- and bond- information and ease-of-generation. However, such 'atom-level' string representations could have certain limitations, in terms of capturing information on chirality, and synthetic accessibility of the corresponding designs.
View Article and Find Full Text PDFSSL-VQ: Vector-quantized variational autoencoders for semi-supervised prediction of therapeutic targets across diverse diseases.
Bioinformatics
January 2025
Department of Bioscience and Bioinformatics, Faculty of Computer Science and Systems Engineering, Kyushu Institute of Technology, Iizuka, Fukuoka 820-8502, Japan.
Motivation: Identifying effective therapeutic targets poses a challenge in drug discovery, especially for uncharacterized diseases without known therapeutic targets (e.g. rare diseases, intractable diseases).
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