Drug-induced hepatotoxicity, also known as drug-induced
liver injury
(DILI), is among the possible adverse effects of pharmacotherapy.
This clinical condition is accepted as one of the factors leading
to patient mortality and morbidity. The LiverTox database was built
by the National Institute of Diabetes and Digestive and Kidney Diseases
(NIDDK) to predict potential liver damage from medications and take
appropriate precautions. The database has classified medicines into
seven risk categories (A, B, C, D, E, E*, and X) to avoid medicine-induced
liver toxicity. The hepatic damage risk decreases from group A to
group E. This study did not include the E* and X classes because they
contained unverified and unknown data groups. Our study aims to predict
potential liver damage of new drug molecules without using experimental
animals. We predict which of the LiverTox risk category drugs with
unknown liver toxicity potential will fall into using our one-vs-all
quantitative structure–toxicity relationship (OvA-QSTR) model.
Our dataset, consisting of 678 organic drug molecules from different
pharmacological classes, was collected from LiverTox. The OvA-QSTR
models implemented by Bayesian Network (BayesNet) performed well based
on the selected descriptors, with the precision–recall curve
(PRC) areas ranging from 0.718 to 0.869. Our OvA-QSTR models provide
a reliable premarketing risk evaluation of pharmaceutical-induced
liver damage potential and offer predictions for different risk levels
in DILI.