Achieving well-informed decision-making in drug discovery: a comprehensive calibration study using neural network-based structure-activity models

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Authors: Hannah Rosa Friesacher, Ola Engkvist, Lewis Mervin, Yves Moreau, Adam Arany

Journal title: Journal of Cheminformatics

Journal number: 17

Journal publisher: Chemistry Central

Published year: 2025

DOI identifier: 10.1186/s13321-025-00964-y

ISSN: 1758-2946