Improved Detection of Drug-Induced Liver Injury by Integrating Predicted <i>in vivo</i> and <i>in vitro</i> Data.

ABSTRACT: Drug-induced liver injury (DILI) has been significant challenge in drug discovery, often leading to clinical trial failures and necessitating drug withdrawals. The existing suite of in vitro proxy-DILI assays is generally effective at identifying compounds with hepatotoxicity. However, there is considerable interest in enhancing in silico prediction of DILI because it allows for the evaluation of large sets of compounds more quickly and cost-effectively, particularly in the early stages of projects. In this study, we aim to study ML models for DILI prediction that first predicts nine proxy-DILI labels and then uses them as features in addition to chemical structural features to predict DILI. The features include in vitro (e.g., mitochondrial toxicity, bile salt export pump inhibitio

SUBMITTER: Seal S 

PROVIDER: S-EPMC11185581 | biostudies-literature | 2024 Jun

REPOSITORIES: biostudies-literature