Improved Detection of Drug-Induced Liver Injury by Integrating Predicted In Vivo and In Vitro Data.

ABSTRACT: Drug-induced liver injury (DILI) has been a significant challenge in drug discovery, often leading to clinical trial failures and necessitating drug withdrawals. Over the last decade, the existing suite of in vitro proxy-DILI assays has generally improved at identifying compounds with hepatotoxicity. However, there is considerable interest in enhancing the in silico prediction of DILI because it allows for evaluating 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 predict nine proxy-DILI labels and then use them as features in addition to chemical structural features to predict DILI. The features include in vitro (e.g., mitochondrial toxicity

SUBMITTER: Seal S 

PROVIDER: S-EPMC11337212 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature