Structure-activity relationship-based chemical classification of highly imbalanced Tox21 datasets

Idakwo, G; Thangapandian, S; Luttrell, J; Li, Y; Wang, N; Zhou, ZX; Hong, HX; Yang, B; Zhang, CY; Gong, P

Zhang, CY (corresponding author), Univ Southern Mississippi, Sch Comp Sci & Comp Engn, Hattiesburg, MS 39406 USA.; Gong, P (corresponding author), US Army Engineer Res & Dev Ctr, Environm Lab, Vicksburg, MS 39180 USA.

JOURNAL OF CHEMINFORMATICS, 2020; 12 (1):

Abstract

The specificity of toxicant-target biomolecule interactions lends to the very imbalanced nature of many toxicity datasets, causing poor performance in......

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