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http://dx.doi.org/10.1016/j.jchf.2025.102629 | DOI Listing |
J Chem Inf Model
September 2025
Department of Chemistry, Mellon College of Science, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States.
Proteochemometric models (PCMs) are used in computational drug discovery to employ both protein and ligand representations jointly for bioactivity prediction. While machine learning (ML) and deep learning (DL) have come to dominate PCMs, often serving as a basis for scoring functions, rigorous evaluation standards have not always been consistently applied. In this study, using kinase-ligand bioactivity prediction as a model system, we highlight the critical roles of data set curation, permutation testing, class imbalances, and various data splitting strategies for mitigating plausible data leakage and embedding quality in determining model performance.
View Article and Find Full Text PDFIndian J Orthop
August 2025
Department of Physical and Rehabilitation Medicine, Hacettepe University Medical School, Ankara, Turkey.
JACC Heart Fail
August 2025
Section of Cardiovascular Medicine, Department of Medicine, Yale University, New Haven, Connecticut, USA; Yale Center on Climate Change and Health, Yale School of Public Health, New Haven, Connecticut, USA. Electronic address:
Crit Care Sci
June 2025
Intensive Care Unit, Hospital da Mulher - Salvador (BA), Brazil.
Trauma Surg Acute Care Open
June 2025
Centre for Trauma Sciences, Blizard Institute, Queen Mary University of London, London, UK.