Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity

Table 3 Top 5 highest-weighted human target descriptors in the linear discriminant analysis projection used to discriminate between binarized toxic and nontoxic classes

Uniprot	Protein	Class	Weight (absolute)	Relevant function [Associated pathologies]	Refs.
Q9UQL6	Histone deacetylase 5	Hydrolase	5.45	Chromatin organisation [Negative regulation of cell cycle/apoptosis]	[52]
Q9UBN7	Histone deacetylase 6	Hydrolase	5.19	Chromatin organisation [Negative regulation of cell cycle/apoptosis]	[53]
P41145	Kappa-type opioid receptor		3.02	Central to nerutotranmitter activity i.e.—acetylcholine transport GPCR not the most toxic—could link it to pain [n/a]
P43220	Glucagon-like peptide 1 receptor		2.60	Activation of cell proliferation [apoptosis]	[54]
P11473	Vitamin D3 receptor	Nuclear hormone receptor	2.20	Ca²⁺ signalling [negative regulation of cell proliferation]	[51]