Off-targetP ML: an open source machine learning framework for off-target panel safety assessment of small molecules

Abstract Unpredicted drug safety issues constitute the majority of failures in the pharmaceutical industry according to several studies. Some of these preclinical safety issues could be attributed to the non-selective binding of compounds to targets other than their intended therapeutic target, caus...

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Bibliographic Details

Published in:	Journal of Cheminformatics
Main Authors:	Doha Naga, Wolfgang Muster, Eunice Musvasva, Gerhard F. Ecker
Format:	Article
Language:	English
Published:	BMC 2022-05-01
Subjects:	Drug discovery Safety screening Off-target panel Class imbalance Deep learning Automated machine learning (AutoML)
Online Access:	https://doi.org/10.1186/s13321-022-00603-w